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CAS No. : | 1439-09-4 | MDL No. : | MFCD10000597 |
Formula : | C5H5BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ALRPHTZYJPXPGN-UHFFFAOYSA-N |
M.W : | 173.01 | Pubchem ID : | 12461863 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.7 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 1.29 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | 0.72 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.28 |
Solubility : | 0.907 mg/ml ; 0.00524 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.43 |
Solubility : | 6.41 mg/ml ; 0.037 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.89 |
Solubility : | 0.224 mg/ml ; 0.0013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | Stage #1: at 20℃; for 1 h; Stage #2: With water; 2,3-dicyano-5,6-dichloro-p-benzoquinone In tetrahydrofuran; diethyl ether at 20℃; for 16 h; |
To 5-bromopyrimidine (17.3 g, 109 mmol) in diethyl ether (100 mL) , methyllithium in diethyl ether (109 mmol, 1.09 M, 100 mL) was gradually added dropwise at room temperature, and the resulting reaction mixture was stirred at room temperature for 1 hour. After completion of the reaction, the reaction mixture was stirred with water (1.96 mL, 109 mmol) and 2 , 3-dichloro-5 , 6-dicyano-p- benzoquinone (24.7 g, 109 mmol) in tetrahydrofuran (150 mL) at room temperature for 16 hours. After completion of the reaction, water and ethyl acetate were added, and the organic layer was separated. The organic layer was washed with IM aqueous sodium hydroxide, dried over anhydrous magnesium sulfate and evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane/ethyl acetate = 1/1) to give the desired product (2.9 g, 15percent yield) . Morphology: yellow oil 1H-NMR(CDCl3) δ :2.65 (s, 3H), 8.72 (s, 1H), 8.98 (s, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With sodium carbonate; triethylamine;bis-triphenylphosphine-palladium(II) chloride; tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; ethanol; toluene; at 90℃; for 2.25h; | To a flask with a reflux condenser under argon was added 5-Bromo-4-methyl-pyrimidine (9 mg, 0.044 MMOL), prepared according to the procedure of Yamanaka, SAKAMOTO, Nishimura, and Sagi, Chem. Pharm. Bull. 35 (8), 3119-3126 (1987). [4-(3-dihydroxyboranyl-benzenesulfonyl)-5-methylsulfanyl-thiophen-2-yl]-imino-methyl}-CARBAMIC acid tert-butyl ester (20 mg, 0.044 mmol, Example 140 : step a), Na2C03 (2M, 0.220 mL, 0.44 mmol), Pd (PPh3) 4 (8 mg, 0.007 mmol), ethanol (0.220 mL) and toluene (0.440 mL). PDCL2 (PPh3) 2 (42 mg, 0.06 mmol), dioxane (4 mL), and triethylamine (420 L, 3 mmol) and the mixture was stirred for 2 h 15 min at 90 oC. After cooling to rt, EtOAc (2 mL) and NAHC03 (saturated, 2 mL) were added and the layers were separated. The organic layer concentrated in vacuo followed by purification of the crude material by preparative TLC (5% methanol in dichloromethane) to yield the title compound (19 mg, 87%) as a white solid. 1H-NMR (CDC13) : delta 9.12 (s, 1H), 8.54 (s, 1H), 8.10-7. 29 (m, 7H), 2.59 (s, 3H), 2.50 (s, 3H), 1.51 (s, 9H). ESI-MS (m/z): Calcd. for C22H24N404S3 : 504.1 (M-BOC) +H ; found : 405. 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With sodium hydrogencarbonate; sodium carbonate; triethylamine;Pd(PPh3)4; PdCl2(PPh3)2; In 1,4-dioxane; methanol; ethanol; dichloromethane; ethyl acetate; toluene; | a (Imino-{4-[3-(4-methyl-pyrimidin-5-yl)-benzenesulfonyl]-5-methylsulfanyl-thiophen-2-yl}-methyl)-carbamic acid tert-butyl ester To a flask with a reflux condenser under argon was added 5-Bromo-4-methyl-pyrimidine (9 mg, 0.044 mmol), prepared according to the procedure of Yamanaka, Sakamoto, Nishimura, and Sagi, Chem. Pharm. Bull. 35(8), 3119-3126 (1987). [4-(3-dihydroxyboranyl-benzenesulfonyl)-5-methylsulfanyl-thiophen-2-yl]-imino-methyl}-carbamic acid tert-butyl ester (20 mg, 0.044 mmol, Example 140: step a), Na2CO3 (2M, 0.220 mL, 0.44 mmol), Pd(PPh3)4 (8 mg, 0.007 mmol), ethanol (0.220 mL) and toluene (0.440 mL). PdCl2(PPh3)2 (42 mg, 0.06 mmol), dioxane (4 mL), and triethylamine (420 muL, 3 mmol) and the mixture was stirred for 2 h 15 min at 90 C. After cooling to rt, EtOAc (2 mL) and NaHCO3 (saturated, 2 mL) were added and the layers were separated. The organic layer concentrated in vacuo followed by purification of the crude material by preparative TLC (5% methanol in dichloromethane) to yield the title compound (19 mg, 87%) as a white solid. 1H-NMR (CDCl3): delta 9.12 (s, 1H), 8.54 (s, 1H), 8.10-7.29 (m, 7H), 2.59 (s, 3H), 2.50 (s, 3H), 1.51 (s, 9H). ESI-MS (m/z): Calcd. for C22H24N4O4S3: 504.1 (M-BOC)+H; found: 405.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | To 5-bromopyrimidine (17.3 g, 109 mmol) in diethyl ether (100 mL) , methyllithium in diethyl ether (109 mmol, 1.09 M, 100 mL) was gradually added dropwise at room temperature, and the resulting reaction mixture was stirred at room temperature for 1 hour. After completion of the reaction, the reaction mixture was stirred with water (1.96 mL, 109 mmol) and 2 , 3-dichloro-5 , 6-dicyano-p- benzoquinone (24.7 g, 109 mmol) in tetrahydrofuran (150 mL) at room temperature for 16 hours. After completion of the reaction, water and ethyl acetate were added, and the organic layer was separated. The organic layer was washed with IM aqueous sodium hydroxide, dried over anhydrous magnesium sulfate and evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane/ethyl acetate = 1/1) to give the desired product (2.9 g, 15% yield) . Morphology: yellow oil 1H-NMR(CDCl3) delta :2.65 (s, 3H), 8.72 (s, 1H), 8.98 (s, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; for 16h;Reflux; | N-Bromosuccinimide (5.96 g, 31.8 mmol) and azobisisobutyronitrile (0.50 g, 2.9 mmol) were added to asolution of <strong>[1439-09-4]5-bromo-4-methyl-pyrimidine</strong> (5 g, 29 mmol) in carbon tetrachloride (72 ml). The resultingmixture was heated at reflux for 16 hours, then allowed to cool and filtered. The solid was washed with dichloromethane and the filtrate concentrated under reduced pressure to leave a residue which was purified by silica gel chromatography (gradient elution: 5 - 100% ethyl acetate in iso-hexane)to provide 5- bromo-4-bromomethylpyrimidine (4.22 g, 58%).Characterising data for the compound are as follows: 1H NMR (400 MHz, CDCI3) oe 9.10 (s, 1 H), 8.84 (s,1H) and 4.57 (s, 2H) ppm. |
With bromine; acetic acid; at 80℃; for 0.666667h; | 5-Bromo-4-methylpyrimidine (2.90 g, 16.8 mmol) in acetic acid (40 mL) was stirred with bromine (3.18 g, 20.2 mmol) at 80C for 40 minutes. After completion of <n="170"/>the reaction, the reaction solution was cooled, diluted with ethyl acetate and neutralized with water and 1 M aqueous sodium hydroxide, and the organic layer was separated, dried over anhydrous magnesium sulfate and evaporated under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane/ethyl acetate = 7/1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a pressure bottle were added <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (0.8 g, 4.62 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (1.409 g, 5.55 mmol), PdCl2(dppf)-CH2Ci2 Adduct (0.189 g, 0.231 mmol), potassium acetate (1.135 g, 11.56 mmol), and DMSO (8 mL). The reaction mixture was flushed with nitrogen and heated to 90C overnight. The reaction mixture was cooled to room temperature, quenched with water, and extracted with EtOAc. The combined organic layers were washed with water and brine, dried over Na2S04, filtered, and concentrated to afford the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In dimethyl sulfoxide; at 90℃;Inert atmosphere; | Preparation 4A: 4-Methyl-5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)pyrimidine[00135] Nitrogen was bubbled into a mixture of <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (0.100 g, 0.578 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (0.191 g, 0.751 mmol), and potassium acetate (0.129 g, 1.316 mmol) in DMSO (2.89 mL) for 10 min. Then 1 , 1 '-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex (0.019 g, 0.024 mmol) was added and the reaction mixture was heated at 90 C overnight. The reaction was quenched with FLO. The reaction mixture was extracted with EtOAc (3X). The organic phases were combined, dried over Na2S04, filtered, and concentrated to afford the title compound (127 mg, 100%) as a dark brown residue. |
With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In dimethyl sulfoxide; at 90℃; for 24h; | Preparation 43 A: 4-Methyl-5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)pyrimidine[00139] Nitrogen was bubbled into a mixture of <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (0.100 g, 0.578 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (0.191 g, 0.751 mmol), and potassium acetate (0.129 g, 1.316 mmol) in DMSO (2.89 mL) for 10 min. Then 1 , 1 '-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex (0.019 g, 0.024 mmol) was added and the reaction mixture was heated at 90 C overnight. After 24 h, the reaction was quenched with H20 and extracted with EtOAc (3X). The organic phases were combined, dried over Na2S04, filtered, and concentrated to afford Preparation 43A as a dark brown residue. The crude material was used without further purification. MS (ESI) : m/z = 221.2 [M+H]+. HPLC Peak tr = 1.1 1 minutes. HPLC conditions: Column:Luna CI 8 4.6x30mm 3u A: 10:90 H20:ACNNH4OAc/B: 10:90 H20:ACN NH4OAc; 0%-95%B in 2 min; 4mL/min flow. | |
With palladium bis[bis(diphenylphosphino)ferrocene] dichloride; potassium acetate; In 1,4-dioxane; at 90℃; | [00765] A mixture of <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (470 mg, 2.72 mmol), PdCl2(dppf)2 (199 mg, 0.272 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (1035 mg, 4.07 mmol) and KOAc (800 mg, 8.15 mmol) in anhydrous dioxane (15 mL) was stirred overnight at 90C. The RM was filtered through Hyflo and the solvent was evaporated off under reduced pressure. The residue was dissolved in EtOAc, washed with brine, dried over Na2S04, filtered and the filtrate was evaporated off under reduced pressure to afford the crude title product as a dark solid. UPLC-MS (Condition 3), tR = 0.30 min, m/z = 139.0 [M+H]+, 137.1 [M-H] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 15h;Inert atmosphere; | Example 32:[00194] A reaction flask was charged with tetrakis(triphenylphosphine)palladium(0) (6.08 mg, 5.26 muiotaetaomicron?), Preparation 32A (30 mg, 0.105 mmol), sodium carbonate (44.6 mg, 0.421 mmol), and <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (19.11 mg, 0.1 10 mmol). The mixture was stirred at room temperature for 10 min under N2, then DME (Ratio: 2.0, Volume: 393 mu?), EtOH (Ratio: 1.000, Volume: 196 mu?), and water (Ratio: 1.000, Volume: 196 mu?) were added sequentially. The resultant mixture was heated at 90 C overnight. After 15 hr, the reaction mixture was allowed to cool to room temperature. The reaction was quenched with water. The reaction mixture was diluted with EtOAc. The layers were separated and the aqueous phase was extracted with EtOAc (3X). The organic phases were combined, dried over Na2S04, filtered, and concentrated to afford a yellow residue. The crude material was purified via preparative LC/MS with the following conditions: Column: Waters XBridge C18, 19 x 250 mm, 5-muiotaeta particles; Guard Column: Waters XBridge C18, 19 x 10 mm, 5-muiotaeta particles; Mobile Phase A: 5:95 acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5acetonitrile:water with 10-mM ammonium acetate; Gradient: 10-100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (6.9 mg, 26%). ESI MS (M+H)+ = 252.1. HPLC Peak tr = 1.88 minutes. Purity = 99%. HPLC Conditions: B. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 14h;Inert atmosphere; | Example 373-(5-Fluoro-2-methoxy henyl)-7-(4-methylpyrimidin-5-yl)benzo[d]isoxazole[00209] A reaction vial was charged with tetrakis(triphenylphosphine)palladium(0) (5.78 mg, 5.00 ?????), Preparation 36A (0.037 g, 0.100 mmol), sodium carbonate (42.4 mg, 0.400 mmol), and <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (26.0 mg, 0.150 mmol). The mixture was stirred at room temperature for 10 min under N2, then DME (Ratio: 2.0, Volume: 373 ??), EtOH (Ratio: 1.000, Volume: 187 ??), and water (Ratio: 1.000, Volume: 187 ??) were added sequentially. The resultant mixture was heated at 90 C overnight. After 14 hr, the reaction mixture was allowed to cool to room temperature. The reaction was quenched with water. The reaction mixture was diluted with EtOAc. The layers were separated and the aqueous phase was extracted with EtOAc (3X). The organic phases were combined, dried over Na2S04, filtered, and concentrated to afford a brown residue. The crude material was purified via preparative LC/MS with the following conditions: Column: Waters XBridge C18, 19 x 250 mm, 5-??? particles; Guard Column: Waters XBridge C18, 19 x 10 mm, 5-??? particles; Mobile Phase A: 5:95 acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5acetonitrile:water with 10-mM ammonium acetate; Gradient: 15-100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (12.7 mg, 37%). ESI MS (M+H)+ = 336.1. HPLC Peak tr = 2.32 minutes. Purity = 97%. HPLC Conditions: D. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 14h;Inert atmosphere; | Example 473-(4-Fluoro-2-methox henyl)-7-(4-methylpyrimidin-5-yl)benzo[d]isoxazole[00224] A reaction vial was charged with tetrakis(triphenylphosphine)palladium(0) (57.8 mg, 0.050 mmol), Preparation 45A (0.037 g, 0.100 mmol), sodium carbonate (42.4 mg, 0.400 mmol), and <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (39.8 mg, 0.230 mmol). The mixture was stirred at room temperature for 10 min under N2, then DME (Ratio: 2.0, Volume: 373 ??), EtOH (Ratio: 1.0, Volume: 187 ??), and water (Ratio: 1.000, Volume: 187 ??) were added sequentially. The resultant mixture was heated at 90 C overnight. After 14 hr, the reaction mixture was allowed to cool to room temperature. The reaction was quenched with water. The reaction mixture was diluted with EtOAc. The layers were separated and the aqueous phase was extracted with EtOAc (3X). The organic phases were combined, dried over a2S04, filtered, and concentrated to afford a brown residue. The crude material was purified via preparative LC/MS with the following conditions: Column: Waters XBridge CI 8, 19 x 250 mm, 5-??? particles; Guard Column: Waters XBridge CI 8, 19 x 10 mm, 5-??? particles; Mobile Phase A: 5:95acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5acetonitrile:water with 10-mM ammonium acetate; Gradient: 15-100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (6.0 mg, 18%). ESI MS (M+H)+ = 336.1. HPLC Peak tr = 2.37 minutes. Purity >99%. HPLC Conditions: B. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 12h;Inert atmosphere; Sealed tube; | Example 553-(2-Chlorophen l)-7-(4-methylpyrimidin-5-yl)benzo[d]isoxazole[00242] To a pressure tube were added Preparation 5 IE (35.6 mg, 0.100 mmol), 5- bromo-4-methylpyrimidine (26.0 mg, 0.150 mmol), and sodium carbonate (53.0 mg, 0.500 mmol) in water (Ratio: 1.000, Volume: 0.750 mL), DME (Ratio: 2, Volume: 1.5 mL) and EtOH (Ratio: 1.000, Volume: 0.750 mL) at room temperature. To this slurry was added tetrakis(triphenylphosphine)palladium(0) (5.78 mg, 5.00 ?????) and the system was purged with nitrogen and sealed. The vessel was heated to 90 C for 12h and then allowed to cool to room temperature. The reaction mixture was diluted with MeOH, filtered, and concentrated. The remaining oil was diluted with DMF and purified via preparative LC/MS with the following conditions: Column: Waters XBridge C18, 19 x 250 mm, 5-??? particles; Guard Column: Waters XBridge CI 8, 19 x 10 mm, 5-??? particles; Mobile Phase A: 5:95 acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile:water with 10-mM ammonium acetate; Gradient: 15- 100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation. The material was further purified via preparative LC/MS with the following conditions: Column: Waters XBridge CI 8, 19 x 250 mm, 5-??? particles; Guard Column: Waters XBridge CI 8, 19 x 10 mm, 5-??? particles; Mobile Phase A: 5:95 acetonitrile: water with 10-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile:water with 10-mM ammonium acetate; Gradient: 20-60% B over 25 minutes, then a 15 -minute hold at 60% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (1.7 mg, 4.9%). ESI MS (M+H)+ = 322.1. HPLC Peak tr = 2.44 minutes. Purity = 92%. HPLC Conditions: C. ? NMR (500 MHz, MeOD) ? ppm 9.11 (1 hr, s), 8.74 (1 hr, s), 7.78 (1 hr, dd, J=7.91, 1.25 Hz), 7.59-7.66 (2 hr, m), 7.46-7.55 (1 hr, m), 2.55 (2 hr, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 12h;Inert atmosphere; Sealed tube; | Example 82 3-(2-Methoxyphen -7-(4-methylpyrimidin-5-yl)benzo[d]isoxazole[00288] A pressure vessel was charged with Preparation 78A (35.1 mg, 0.100 mmol), <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (22.49 mg, 0.130 mmol), and sodium carbonate (53.2 mg, 0.502 mmol). To this vessel was then added DME (Ratio: 2, Volume: 1.5 mL), EtOH (Ratio: 1.000, Volume: 0.750 mL), and water (Ratio: 1.000, Volume: 0.750 mL) at room temperature. To this slurry was added tetrakis(triphenylphosphine) palladium(O) (58.0 mg, 0.050 mmol) and the system was purged with nitrogen and sealed. The vessel was heated at 90 C for 12 hr. The reaction mixture was diluted with MeOH, filtered, and concentrated. The resulting oil was diluted with DMF and the crude material was purified via preparative LC/MS with the following conditions: Column: Waters XBridge C18, 19 x 250 mm, 5-muiotaeta particles; Guard Column: Waters XBridge C18, 19 x 10 mm, 5- muiotaeta particles; Mobile Phase A: 5:95 acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile:water with 10-mM ammonium acetate; Gradient: 15- 100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation. The material was further purified via preparative LC/MS with the following conditions: Column: Waters XBridge CI 8, 19 x 250 mm, 5-muiotaeta particles; Guard Column: WatersXBridge CI 8, 19 x 10 mm, 5-muiotaeta particles; Mobile Phase A: 5:95 acetonitrile: water with 0.05% TFA; Mobile Phase B: 95:5 acetonitrile:water with 0.05% TFA; Gradient: 15-55% B over 25 minutes, then a 10-minute hold at 55% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (4.0 mg, 12%). ESI MS (M+H) = 318.1. HPLC Peak tr = 2.28 minutes. Purity = 93%. HPLC Conditions: B. XH NMR (500 MHz, MeOD) delta ppm 9.10 (1 hr, s), 8.72 (1 hr, s), 7.83 (1 hr, dd, J=7.91, 1.25 Hz), 7.61 (1 hr, dd, J=7.49, 1.66 Hz), 7.54 (1 hr, d, J=1.66 Hz), 7.45-7.52 (1 hr, m), 7.17 (1 hr, d, J=8.05 Hz), 7.12 (1 hr, t, J=7.49 Hz), 3.88 (3 hr, s), 2.55 (3 hr, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.2% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 17.5h;Inert atmosphere; | Example 9:[00146] A reaction flask was charged with tetrakis(triphenylphosphine)palladium(0) (5.78 mg, 5.00 muiotaetaomicron?), Preparation 9A (33.9 mg, 0.100 mmol), sodium carbonate (42.4 mg, 0.400 mmol), and <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (18.17 mg, 0.105 mmol). The mixture was stirred at room temperature for 10 min under N2, then DME (Ratio: 2.0, Volume: 373 mu?), EtOH (Ratio: 1.000, Volume: 187 mu?), and water (Ratio: 1.000,Volume: 187 mu?) were added sequentially. The resultant mixture was heated at 90 C overnight. After 17.5 hr, the reaction mixture was allowed to cool to room temperature. The reaction was quenched with water. The reaction mixture was diluted with EtOAc. The layers were separated and the aqueous phase was extracted with EtOAc (3X). The organic phases were combined, dried over Na2S04, filtered, and concentrated to afford a residue. The crude material was purified via preparative LC/MS with the following conditions: Column: Waters XBridge CI 8, 19 x 250 mm, 5-muiotaeta particles; Guard Column: Waters XBridge CI 8, 19 x 10 mm, 5-muiotaeta particles; Mobile Phase A: 5:95acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5acetonitrile:water with 10-mM ammonium acetate; Gradient: 15-100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (1.9 mg, 6.2%). ESI MS (M+H)+ = 306.1. HPLC Peak tr = 2.41 minutes. Purity >99%. HPLC Conditions: B. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.2% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 90℃; for 19h;Inert atmosphere; | Example 277-(4-Methylpyrimidin-5-yl)-3-(pyrazin-2-yl)benzo[d]isoxazole [00184] A reaction flask was charged with tetrakis(triphenylphosphine)palladium(0) (4.45 mg, 3.85 muiotaetaomicron?), Preparation 25A (24.88 mg, 0.077 mmol), sodium carbonate (32.6 mg, 0.308 mmol), and <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (13.99 mg, 0.081 mmol). The mixture was stirred at room temperature for 10 min under N2, then DME (Ratio: 2.0, Volume: 287 mu?), EtOH (Ratio: 1.000, Volume: 144 mu?), and water (Ratio: 1.000, Volume: 144 mu?) were added sequentially. The resultant mixture was heated at 90 C overnight. After 19 hr, the reaction mixture was allowed to cool to room temperature. The reaction was quenched with water. The reaction mixture was diluted with EtOAc. The layers were separated and the aqueous phase was extracted with EtOAc (3X). The organic phases were combined, dried over Na2S04, filtered, and concentrated to afford a residue. The crude material was purified via preparative LC/MS with the following conditions: Column: Waters XBridge CI 8, 19 x 250 mm, 5-muiotaeta particles; Guard Column: Waters XBridge CI 8, 19 x 10 mm, 5-muiotaeta particles; Mobile Phase A: 5:95acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5acetonitrile:water with 10-mM ammonium acetate; Gradient: 5-100% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation. The material was further purified via preparative LC/MS with the following conditions: Column: Waters XBridge C18, 19 x 250 mm, 5-muiotaeta particles; Guard Column: Waters XBridge C18, 19 x 10 mm, 5- muiotaeta particles; Mobile Phase A: 5:95 acetonitrile:water with 10-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile:water with 10-mM ammonium acetate; Gradient: 15- 50% B over 25 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to afford the title compound (1.4 mg, 6.2%). ESI MS (M+H)+ = 290.0. HPLC Peak tr = 1.78 minutes. Purity >99%. HPLC Conditions: B. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate; In toluene; at 100℃; for 13h;Inert atmosphere; | 5- (2-biphenyl) pyrimidine synthesis of methyl 4->5-Bromo-4-methyl pyrimidine 2.9g (16.8mmol), 2- biphenyl boronic acid 3.6g (18.0mmol), tripotassium phosphate 9.6g (45.0mmol), 2- dicyclohexylphosphino-2 ', 6'-dimethoxybiphenyl (S-phos) 0.369g (0.900mmol), toluene 40mL into 300mL three-necked flask, atmosphere in the flask was replaced with nitrogen, and then under reduced pressure while stirring deaeration. After degassing, atmosphere in the flask was replaced with nitrogen, was added palladium acetate (II) 0.101g (0.450mmol), under a nitrogen flow to 100 deg.] C for 13 h. Of the obtained reaction solution was added water, and the reaction solution was separated into an organic layer and an aqueous layer, and the aqueous layer was extracted with chloroform. With saturated aqueous sodium chloride solution and the organic layer extracted was washed, dried over anhydrous magnesium sulfate and added. The obtained mixture was gravity filtered, and the filtrate was concentrated to give a solid. Silica gel column chromatography of the solid crude product was purified. As a developing solvent, hexane: ethyl acetate = 4: 1 mixed solvent. The obtained target product fraction was concentrated to give 98% yield as a white solid 4.1g, and confirmed using nuclear magnetic resonance (NMR) method to give a white solid of 5- (2-biphenyl) -4 pyrimidine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 90℃; for 2h;Sealed tube; | To a sealed tube was added bis(pinacolato)diboron (220 mg, 0.87 mmol), <strong>[1439-09-4]5-bromo-4-methyl-pyrimidine</strong> (100 mg, 0.58 mmol), Pd(dppf)Cl2 (42 mg, 0.06 mmol), potassium acetate (170 mg, 1.73 mmol) and 1,4-dioxane (1.5 mL). The mixture was stirred at 90 C. for 2 hours. LCMS showed the reaction was finished. The reaction mixture was used in the next step directly. LCMS (ESI): [M+H]+=139.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13% | With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 90℃; for 40h;Inert atmosphere; | Under Ar(g), to a mixture of pyrazin-2-amine (1) (151 mg, 1.6mmol), 5- bromo-4-methylpyrimidine (2) (250mg, 1.4mmol), Cs2C03 (0.94g, 2.9mmol) was added degassed dry 1 ,4-dioxane (13ml_). The reaction mixture was then flushed with Ar(g) for 1 min before Pd2(dba)3 (66mg, 0.07mmol) and Xantphos (92mg, 0.16mmol) were added. The reaction mixture was heated up to 90C for 40h. It was then cooled down to rt and concentrated in vacuo, CH2CI2 (15ml_) and H20 (15mL) were added. The organic phase was separated and the water layer was extracted with EtOAc (15ml_). The organic layers were combined and Pd- scavenger (MP-TMT, ~400mg, 1.3mmol/g) was added. This was shaken for several hours followed by filtration. The filtrate was concentrated in vacuo, dissolved in DMSO (4ml_) and purified by basic prep LCMS to yield (3) as a solid (35mg, 13%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46 mg | Example 5C (R)-2-methyl-1-(2-(1-(2-(4-methylpyrimidin-5-yl)-2-azaspiro[3.4]octan-6-yl)piperidin-4-yl)phenoxy)propan-2-ol Formate Salt Into a vial was added (R)-1-(2-(1-(2-azaspiro[3.4]octan-6-yl)piperidin-4-yl)phenoxy)-2-methylpropan-2-ol (Intermediate 4C, 60 mg, 0.167 mmol) and <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (43.4 mg, 0.251 mmol) followed by a solution of cesium carbonate (136 mg, 0.418 mmol) in dioxane (2.0 mL) and this was placed under nitrogen. xantphos (19.37 mg, 0.033 mmol), Pd2(dba)3 (9.62 mg, 0.017 mmol) and cesium carbonate (136 mg, 0.418 mmol) were added and this was stirred at 110 C. for 4 hours. The reaction was cooled to RT and filtered and the filtrate was concentrated. The residue was then purified by HPLC (XBridge C18 OBD 30*50 mm 15-40% MeCN/H2O (0.1% formic Acid) 75 mL/min) to yield the title compound (46 mg, 0.099 mmol) as a brown oil and a formate salt. LCMS: Rt: 0.64 min (LCMS Method 1) MS m/z 451.7 [M+H]+. 1H NMR (400 MHz, CDCl3) δ 8.57 (s, 1H), 8.36 (s, 1H) 7.78 (s, 1H), 7.22-7.15 (m, 2H), 6.92 (t, J=7.5 Hz, 1H), 6.85 (d, J=8.1 Hz, 1H), 4.03 (d, J=7.3 Hz, 1H), 3.92 (d, J=7.2 Hz, 1H), 3.79 (s, 4H), 3.64 (q, J=9.3, 8.8 Hz, 2H), 3.26 (t, J=8.5 Hz, 1H), 2.98 (t, J=11.9 Hz, 1H), 2.55 (m, 5H), 2.37 (s, 3H), 2.36-2.04 (m, 4H), 2.01-1.85 (m, 3H), 1.35 (s, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5% | To a degassed mixture of <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (87 mg, 0.503 mmol), bis(pinacolato)diboron (128 mg, 0.503 mmol) and potassium acetate (173 mg, 1.76 mmol) in 1,4-dioxane (4 mL) was added at room temperature [l,r-bis(diphenylphosphino)ferrocene]dichloropalladium(II) complex with dichloromethane (41 mg, 0.05 mmol) and the reaction was heated at 105 C for 2 hours under a nitrogen atmosphere. After cooling to room temperature, /V-(4-bromothiazol-2-yl)-6-methylnicotinamide (150 mg, 0.503 mmol) and cesium carbonate (328 mg, 1.01 mmol) in water (0.5 mL) were added and the mixture was heated at 120C in a microwave for 1 hour. After cooling to room temperature, the reaction mixture was diluted with ethyl acetate, filtered through Celite and the filtrate evaporated to dryness. The residue was purified by column chromatography on silica gel (0-100% ethyl acetate in cyclohexane followed by 0-10% methanol in ethyl acetate) to provide an orange solid that was further purified by preparative HPLC to afford 6-methyl-/V-[4-(4-methylpyrimidin-5-yl)thiazol-2-yl]pyridine-3-carboxamide as an off-white solid. (0833) Yield 8 mg (5%). NMR (400 MHz, DMSO) d 12.99 (br s, 1H), 9.15 (d, J=2.4 Hz, 1H), 9.05 (s, 1H), 8.99 (s, 1H), 8.36 (dd, J=2.4, 8.2 Hz, 1H), 7.70 (s, 1H), 7.47 (d, J=8.2 Hz, 1H), 2.72 (s, 3H), 2.59 (s, 3H). m/z: [ESI+] 312 (M+H)+, (C15H13N5OS). | |
5% | To a degassed mixture of <strong>[1439-09-4]5-bromo-4-methylpyrimidine</strong> (87 mg, 0.503 mmol), bis(pinacolato)diboron (128 mg, 0.503 mmol) and potassium acetate (173 mg, 1.76 mmol) in 1,4-dioxane (4 mL) was added at room temperature [l,r-bis(diphenylphosphino)ferrocene]dichloropalladium(II) complex with dichloromethane (41 mg, 0.05 mmol) and the reaction was heated at 105 C for 2 hours under a nitrogen atmosphere. After cooling to room temperature, /V-(4-bromothiazol-2-yl)-6-methylnicotinamide (150 mg, 0.503 mmol) and cesium carbonate (328 mg, 1.01 mmol) in water (0.5 mL) were added and the mixture was heated at 120C in a microwave for 1 hour. After cooling to room temperature, the reaction mixture was diluted with ethyl acetate, filtered through Celite and the filtrate evaporated to dryness. The residue was purified by column chromatography on silica gel (0-100% ethyl acetate in cyclohexane followed by 0-10% methanol in ethyl acetate) to provide an orange solid that was further purified by preparative HPLC to afford 6-methyl-/V-[4-(4-methylpyrimidin-5-yl)thiazol-2-yl]pyridine-3-carboxamide as an off-white solid. (0833) Yield 8 mg (5%). NMR (400 MHz, DMSO) d 12.99 (br s, 1H), 9.15 (d, J=2.4 Hz, 1H), 9.05 (s, 1H), 8.99 (s, 1H), 8.36 (dd, J=2.4, 8.2 Hz, 1H), 7.70 (s, 1H), 7.47 (d, J=8.2 Hz, 1H), 2.72 (s, 3H), 2.59 (s, 3H). m/z: [ESI+] 312 (M+H)+, (C15H13N5OS). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5% | To a stirred solution of 2-chloro-4-fluorobenzaldehyde (5.00 g, 31.53 mmol) in DMF (100 mL) were added morpholine (5.51 g, 63.25 mmol) and potassium carbonate (8.75 g, 63.31 mmol) at room temperature. The resulting mixture was stirred for 16 h at 120C under a nitrogen atmosphere. The resulting mixture was cooled to room temperature and diluted with water (300 mL). The resulting mixture was extracted with ethyl acetate (3 x 300 mL). The combined organic layers were washed with brine (200 mL) and dried over anhydrous NaiSCb. After filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluting with 0-50% ethyl acetate in petroleum ether to afford 2-chloro-4-morpholinobenzaldehyde as an off-white solid. (0574) Yield 4.72 g (66%). NMR (400 MHz, DMSO) d 10.08 (s, 1H), 7.70 (d, J=9.6 Hz, 1H), 7.05-6.96 (m, 2H), 3.75-3.67 (m, 4H), 3.42-3.36 (m, 4H). m/z: [ESL] 226, 228 (M+H)+. | |
5% | To a stirred solution of 2-chloro-4-fluorobenzaldehyde (5.00 g, 31.53 mmol) in DMF (100 mL) were added morpholine (5.51 g, 63.25 mmol) and potassium carbonate (8.75 g, 63.31 mmol) at room temperature. The resulting mixture was stirred for 16 h at 120C under a nitrogen atmosphere. The resulting mixture was cooled to room temperature and diluted with water (300 mL). The resulting mixture was extracted with ethyl acetate (3 x 300 mL). The combined organic layers were washed with brine (200 mL) and dried over anhydrous NaiSCb. After filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluting with 0-50% ethyl acetate in petroleum ether to afford 2-chloro-4-morpholinobenzaldehyde as an off-white solid. (0574) Yield 4.72 g (66%). NMR (400 MHz, DMSO) d 10.08 (s, 1H), 7.70 (d, J=9.6 Hz, 1H), 7.05-6.96 (m, 2H), 3.75-3.67 (m, 4H), 3.42-3.36 (m, 4H). m/z: [ESL] 226, 228 (M+H)+. |
Tags: 1439-09-4 synthesis path| 1439-09-4 SDS| 1439-09-4 COA| 1439-09-4 purity| 1439-09-4 application| 1439-09-4 NMR| 1439-09-4 COA| 1439-09-4 structure
[ 17321-93-6 ]
2-Amino-5-bromo-4-methylpyrimidine
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[ 171408-73-4 ]
2,5-Dibromo-4-methylpyrimidine
Similarity: 0.84
[ 1439-08-3 ]
5-Bromo-4-(tert-butyl)pyrimidine
Similarity: 0.84
[ 17321-93-6 ]
2-Amino-5-bromo-4-methylpyrimidine
Similarity: 0.88
[ 171408-73-4 ]
2,5-Dibromo-4-methylpyrimidine
Similarity: 0.84
[ 1439-08-3 ]
5-Bromo-4-(tert-butyl)pyrimidine
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