[ CAS No. 50840-23-8 ] {[proInfo.proName]}

Name: 50840-23-8|5-Methylpyrimidin-2-amine|98%
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Quality Control of [ 50840-23-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 50840-23-8 ]

Product Details of [ 50840-23-8 ]

CAS No. :	50840-23-8	MDL No. :	MFCD00463477
Formula :	C₅H₇N₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHZNCOBCMWBPPM-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	12999933
Synonyms :

Calculated chemistry of [ 50840-23-8 ]

Physicochemical Properties

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 :	1.0
Molar Refractivity :	31.4
TPSA :	51.8 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	6.73 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	14.8 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	2.64 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Safety of [ 50840-23-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 50840-23-8 ]

* 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.

Upstream synthesis route of [ 50840-23-8 ]
Downstream synthetic route of [ 50840-23-8 ]

[ 50840-23-8 ] Synthesis Path-Upstream 1~8

1
[ 22536-61-4 ]
[ 50840-23-8 ]

Yield	Reaction Conditions	Operation in experiment
92%	With ammonia In ethanol; water at 200℃; for 4 h; Sealed tube	Step 1 : To a solution of compound 184 (10.0 g, 77.79 mmol) in IMS (100 ml.) was added aqueous ammonia (35percent, 100 ml). The reaction mixture was transferred to a sealed bomb and heated at 200 °C for 4 h. The reaction mixture was allowed to cool to room temperature and was concentrated to remove most of the solvent and water (25 ml.) added. The solid obtained was filtered and dried under vacuum to give the desired compound 185 as off-white solid (7.85 g, 92percent yield).¹H NMR (400 MHz, DMSO-d6) δ 8.06 (s, 2H), 6.30 (s, 2H), 2.03 (s, 3H). LCMS m/z 1 10 [M+H]⁺.

Reference： [1] Patent: WO2013/132376, 2013, A1, . Location in patent: Page/Page column 205
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4720 - 4744
[3] Chemische Berichte, 1905, vol. 38, p. 3397
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 5, p. 1261 - 1266

2
[ 209959-33-1 ]
[ 544-97-8 ]
[ 50840-23-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane at 110℃; for 16 h; Inert atmosphere	Step B: A mixture of 2-[bis(tert-butoxycarbonyl)amino]-5-bromopyrimidine (3.0 g, 8.0 mmol), dimethylzinc (1.2 M x 8.0 mL, 9.6 mmol) and [Ι , - bis(diphenylphosphino)ferrocene]dichloropalladium(II) (130 mg, 0.16 mmol) in 1 ,4-dioxane (30 mL) was stirred at 1 10 °C for 16 h under Argon. The mixture was cooled to room temperature, diluted with ethyl acetate and washed with saturated NH₄C1, water and brine. The organic layer was dried over NaS0₄, concentrated and purified by silica gel column chromatography (0-35percent EtOAc in hexanes) to give a white solid, which was dissolved in trifluoroacetic acid (5.0 mL). After 5 min, the solvent was removed and the residue was partitioned between ethyl acetate and an aqueous saturated NaHC0₃ solution. The organic layer was dried over NaS0₄, filtered and concentrated to give the title compound (0.7 g, 80percent>) as a white solid. MS m/z 110.1 [M+H]⁺.
80%	Stage #1: With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane at 110℃; for 16 h; Inert atmosphere Stage #2: for 0.0833333 h;	Step B: A mixture of 2-[bis(tert-butoxycarbonyl)amino]-5-bromopyrimidine (3.0 g, 8.0 mmol), dimethylzinc (1.2 M×8.0 mL, 9.6 mmol) and [1,1′-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (130 mg, 0.16 mmol) in 1,4-dioxane (30 mL) was stirred at 110° C. for 16 h under Argon. The mixture was cooled to room temperature, diluted with ethyl acetate and washed with saturated NH₄Cl, water and brine. The organic layer was dried over NaSO₄, concentrated and purified by silica gel column chromatography (0-35percent EtOAc in hexanes) to give a white solid, which was dissolved in trifluoroacetic acid (5.0 mL). After 5 min, the solvent was removed and the residue was partitioned between ethyl acetate and an aqueous saturated NaHCO₃solution. The organic layer was dried over NaSO₄, filtered and concentrated to give the title compound (0.7 g, 80percent) as a white solid. MS m/z 110.1 [M+H]⁺.

Reference： [1] Patent: WO2013/101974, 2013, A1, . Location in patent: Paragraph 00816; 00818
[2] Patent: US9617268, 2017, B2, . Location in patent: Page/Page column 371

3
[ 50-01-1 ]
[ 42588-57-8 ]
[ 50840-23-8 ]

Reference： [1] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7736 - 7742

4
[ 3073-77-6 ]
[ 6407-34-7 ]
[ 50840-23-8 ]
[ 100-15-2 ]

Reference： [1] Chemistry of Heterocyclic Compounds, 2002, vol. 38, # 9, p. 1140 - 1141

5
[ 1780-31-0 ]
[ 50840-23-8 ]

Reference： [1] Patent: WO2013/132376, 2013, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4720 - 4744

6
[ 7153-13-1 ]
[ 50840-23-8 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

7
[ 1780-36-5 ]
[ 50840-23-8 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

8
[ 22536-61-4 ]
[ 7664-41-7 ]
[ 50840-23-8 ]

Reference： [1] Chemische Berichte, 1905, vol. 38, p. 3397

[ 50840-23-8 ] Synthesis Path-Downstream 1~50

1
[ 50840-23-8 ]
[ 121-60-8 ]
[ 21415-17-8 ]

Reference： [1]Journal of the American Chemical Society,1941,vol. 63,p. 3028

2
[ 22536-61-4 ]
[ 50840-23-8 ]

Yield	Reaction Conditions	Operation in experiment
92%	With ammonia; In ethanol; water; at 200℃; for 4h;Sealed tube;	Step 1 : To a solution of compound 184 (10.0 g, 77.79 mmol) in IMS (100 ml.) was added aqueous ammonia (35%, 100 ml). The reaction mixture was transferred to a sealed bomb and heated at 200 C for 4 h. The reaction mixture was allowed to cool to room temperature and was concentrated to remove most of the solvent and water (25 ml.) added. The solid obtained was filtered and dried under vacuum to give the desired compound 185 as off-white solid (7.85 g, 92% yield).1H NMR (400 MHz, DMSO-d6) delta 8.06 (s, 2H), 6.30 (s, 2H), 2.03 (s, 3H). LCMS m/z 1 10 [M+H]+.
	With ammonium hydroxide; at 85℃; for 18h;Sealed tube;	A mixture of 2-chloro-5-methylpyrimidine (1 g, 7.78 mmol) and ammonium hydroxide (18.26 mL, 469 mmol) was heated at 85 C in a sealed tube for 18 h. The mixture was cooled to rt and and then ice/water bath, and filtered. The white filter cake was washed with hexanes and suction dried.LCMS (method C ) tR,0.33 min., MH+ = 110.2

Reference： [1]Patent: WO2013/132376,2013,A1 .Location in patent: Page/Page column 205
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744
[3]Chemische Berichte,1905,vol. 38,p. 3397
[4]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 1261 - 1266

3
[ 7153-13-1 ]
[ 50840-23-8 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

4
[ 50-01-1 ]
[ 42588-57-8 ]
[ 50840-23-8 ]

Reference： [1]Journal of the American Chemical Society,1990,vol. 112,p. 7736 - 7742

6
[ 22536-61-4 ]
[ 7664-41-7 ]
[ 50840-23-8 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

7
[ 7153-13-1 ]
[ 7732-18-5 ]
zinc dust [ No CAS ]
[ 50840-23-8 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

8
[ 3073-77-6 ]
[ 6407-34-7 ]
[ 50840-23-8 ]
[ 100-15-2 ]

Reference： [1]Chemistry of Heterocyclic Compounds,2002,vol. 38,p. 1140 - 1141

9
[ 50840-23-8 ]
[ 6541-19-1 ]
8-methyl-1,6b,10,11-tetraazabenzo[a]fluorene-5,6-dione [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2007,vol. 42,p. 168 - 174

10
[ 50840-23-8 ]
[ 599-88-2 ]

Reference： [1]Journal of the American Chemical Society,1941,vol. 63,p. 3028

11
[ 1780-36-5 ]
[ 50840-23-8 ]

Reference： [1]Chemische Berichte,1905,vol. 38,p. 3397

12
[ 50840-23-8 ]
[ 929568-22-9 ]
S-6-methoxy-4-(5-methylpyrimidin-2-ylamino)-2-{2-[3-(pyrid-2-yl)isoxazol-5-yl]pyrrolidin-1-yl}pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32%	With caesium carbonate;palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 150℃; for 1h;Irradiation;	9,9-Dimethyl-4,5-bis(diphenylphosphino)xanthene (87mg, 0.15mmol) and palladium (II) acetate (21mg, 0.09mmol) were added under nitrogen to a deoxygenated suspension of S- 4-chloro-6-methoxy-2-{2-[3-(pyrid-2-yl)isoxazol-5-yl]pyrrolidin-l-yl}pyrimidine (358mg, lmmol), <strong>[50840-23-8]2-amino-5-methylpyrimidine</strong> (131mg, 1.2mmol) and cesium carbonate (489mg, 1.5mmol) in anhydrous 1,4-dioxane (5ml). The mixture was heated at 1500C in a sealed vessel under microwave irradiation for 1 hour. The mixture was allowed to cool, insoluble material was removed by filtration and the volatiles removed from the filtrate by evaporation. The residue was purified by column chromatography on silica gel eluting with EtOAc / isohexane (20:80 increasing in polarity to 50:50) to give the title compound (136mg, 32%); NMR (500.13 MHz, 373K) 2.10 (IH, s), 2.15 (2H, d), 2.21 (3H, s), 3.77-3.78 (2H, m), 3.76- 3.80 (3H, m), 5.46-5.48 (IH, m), 6.79 (IH, s), 6.95 (IH, s), 7.44-7.47 (IH, m), 7.91-7.93 (IH, m), 7.96 (IH, t), 8.42 (2H, s), 8.62 (IH, s), 8.66-8.68 (IH, m); m/z 431 [MH]+.

Reference： [1]Patent: WO2007/31745,2007,A1 .Location in patent: Page/Page column 103

13
[ 50840-23-8 ]
N-{trans-3-[(5-cyano-6-methylpyridin-2-yl)oxy]-2,2,4,4-tetramethylcyclobutyl}-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7705 - 7712

14
[ 209959-33-1 ]
[ 544-97-8 ]
[ 50840-23-8 ]

Yield	Reaction Conditions	Operation in experiment
80%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 110℃; for 16h;Inert atmosphere;	Step B: A mixture of 2-[bis(tert-butoxycarbonyl)amino]-5-bromopyrimidine (3.0 g, 8.0 mmol), dimethylzinc (1.2 M x 8.0 mL, 9.6 mmol) and [Iota , - bis(diphenylphosphino)ferrocene]dichloropalladium(II) (130 mg, 0.16 mmol) in 1 ,4-dioxane (30 mL) was stirred at 1 10 C for 16 h under Argon. The mixture was cooled to room temperature, diluted with ethyl acetate and washed with saturated NH4C1, water and brine. The organic layer was dried over NaS04, concentrated and purified by silica gel column chromatography (0-35% EtOAc in hexanes) to give a white solid, which was dissolved in trifluoroacetic acid (5.0 mL). After 5 min, the solvent was removed and the residue was partitioned between ethyl acetate and an aqueous saturated NaHC03 solution. The organic layer was dried over NaS04, filtered and concentrated to give the title compound (0.7 g, 80%>) as a white solid. MS m/z 110.1 [M+H]+.
80%		Step B: A mixture of 2-[bis(tert-butoxycarbonyl)amino]-5-bromopyrimidine (3.0 g, 8.0 mmol), dimethylzinc (1.2 M×8.0 mL, 9.6 mmol) and [1,1?-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (130 mg, 0.16 mmol) in 1,4-dioxane (30 mL) was stirred at 110 C. for 16 h under Argon. The mixture was cooled to room temperature, diluted with ethyl acetate and washed with saturated NH4Cl, water and brine. The organic layer was dried over NaSO4, concentrated and purified by silica gel column chromatography (0-35% EtOAc in hexanes) to give a white solid, which was dissolved in trifluoroacetic acid (5.0 mL). After 5 min, the solvent was removed and the residue was partitioned between ethyl acetate and an aqueous saturated NaHCO3 solution. The organic layer was dried over NaSO4, filtered and concentrated to give the title compound (0.7 g, 80%) as a white solid. MS m/z 110.1 [M+H]+.

Reference： [1]Patent: WO2013/101974,2013,A1 .Location in patent: Paragraph 00816; 00818
[2]Patent: US9617268,2017,B2 .Location in patent: Page/Page column 371

15
[ 50840-23-8 ]
3-bromo-2-(chloromethyl)-6-methylimidazo[1,2-a]pyrimidine [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

16
[ 50840-23-8 ]
1-(3-bromo-6-methylimidazo[1,2-a]pyrimidin-2-yl)-N-methylmethanamine [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

17
[ 50840-23-8 ]
tert-butyl((3-bromo-6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl)(methyl)carbamate [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

18
[ 50840-23-8 ]
methyl 2-[(1R)-1-({3-[bis(tert-butoxycarbonyl)-amino]-6-(2-[(tert-butoxycarbonyl)methylamino]methyl}-6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrazin-2-yl}oxy)ethyl]-4-fluorobenzoate [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

19
[ 50840-23-8 ]
C₂₃H₂₃FN₆O₃ [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

20
[ 50840-23-8 ]
(5R)-8-amino-3-fluoro-5,14,19-trimethyl-18,19-dihydro-7,11-(metheno)pyrimido[2′,1′:2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecin-20(5H)-one [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

21
[ 50840-23-8 ]
N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine [ No CAS ]

Reference： [1]Patent: WO2013/132376,2013,A1

22
[ 50840-23-8 ]
[ 534-07-6 ]
2-(chloromethyl)-6-methylimidazo[1,2-a]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%	In tetrahydrofuran; at 90℃; for 72h;Molecular sieve;	Step 2: The reaction was done in two batches using 1 g and 9.36 g of compound 185 and the crude material obtained from both batches was combined for purification. To a slurry of compound 185 (9.36 g, 85.82 mmol) in dry THF (250 mL) was added dichloroacetone (21 .80 g, 171.64 mmol) and 4A molecular sieves (25 g). The reaction mixture was heated at 90 C for 3 days, then the reaction mixture was concentrated and the resulting residue dissolved in water (200 mL). The solution was treated with solid K2C03 (10 g) and stirred for 10 min before extraction with ethyl acetate (3 x 400 mL). The combined ethyl acetate extracts were washed with brine (100 mL) and concentrated to give the crude product as thick brown oil. The aqueous phase was subjected to liquid-liquid extraction with DCM (500 mL) and the resulting product obtained was combined with the crude oil obtained from the ethyl acetate extractions for purification. Purification by silica gel column chromatography using 0.5% - 1 % MeOH in DCM furnished compound 186 as off-white solid (4.2 g, 24% yield).1 H NMR (400 MHz, Chloroform-d) delta 8.44 (d, J = 2.4 Hz, 1 H), 8.23 (dd, J = 2.4, 1 .2 Hz, 1 H), 7.56 (d, J = 0.8 Hz, 1 H), 4.79 (d, J = 0.8 Hz, 2H), 2.37 (d, J = 1.1 Hz, 3H). LCMS m/z 182 [M+H]+.

Reference： [1]Patent: WO2013/132376,2013,A1 .Location in patent: Page/Page column 205
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

23
[ 1780-31-0 ]
[ 50840-23-8 ]

Reference： [1]Patent: WO2013/132376,2013,A1
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

24
[ 50840-23-8 ]
[ 1335052-44-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3493 - 3498

25
[ 50840-23-8 ]
[ 1300031-42-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3493 - 3498

26
[ 50840-23-8 ]
[ 84911-18-2 ]
[ 1335054-73-3 ]

Yield	Reaction Conditions	Operation in experiment
23%	With sodium hydrogencarbonate; In 1,2-dimethoxyethane; for 36h;Inert atmosphere; Reflux;	2-Amino-5-methylpyrimidine (1.0 g, 8.9 mmol), ethyl-2-bromoacetoacetate(2.3 g, 10.7 mmol) and sodium bicarbonate (1.1 g, 13.3 mmol) were dissolved in 25 mL of 1,2-dimethoxyethane (DME) and heated for 36 h at reflux. The reaction mixture was filtered; solids were collected and washed with CH2Cl2. The filtrate was concentrated in vacuo and the residue was dissolved in CH2Cl2 and washed with 5% acetic acid solution (2x) and brine. The organic phase was collected, dried over Na2SO4, filtered and then concentrated in vacuo. Crude material obtained was purified by silica gel column chromatography with a 25% ethyl acetate : CH2Cl2 solvent system to give 0.457 g (23%) of ethyl 2,6-dimethylimidazo[1,2-a]pyrimidine-3-carboxylate as a light solid. 1H NMR (300 MHz, CDCl3) delta 9.37 (dd, J = 2.4, 1.1 Hz, 1H), 8.53 (d, J = 2.4 Hz, 1H), 2.75 (s, 3H), 4.41 (q, J = 7.1, 7.1, 7.1 Hz, 2H), 2.40 (s, 3H) 1.44 (t, J = 7.1, 7.1 Hz, 3H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3493 - 3498

27
[ 50840-23-8 ]
C₃₈H₄₇FN₆O₉ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 4720 - 4744

28
[ 50840-23-8 ]
C₁₈H₁₇N₃O₂ [ No CAS ]
5-methyl-N-(5-methylpyrimidin-2-yl)-4-[4-(1H-pyrazol-1-yl)benzyl]pyridine-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		3. Compound C24 was converted to its methyl ester via treatment with hydrogen chloride in methanol at 60 C. 5-Methylpyrimidin-2-amine and trimethylaluminum were combined in toluene and tetrahydrofuran, and heated at 30 C for 16 hours. The methyl ester was then added, and the reaction mixture was heated at 80 o to provide the product.

Reference： [1]Patent: WO2016/9297,2016,A1 .Location in patent: Page/Page column 119; 125; 126

29
[ 50840-23-8 ]
[ 1476847-52-5 ]
2-(4-(benzyloxy)-6-methoxybenzofuran-2-yl)-6-methylimidazo[1,2-a]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61.4%	In isopropyl alcohol; at 20 - 80℃; for 40h;	In an 80 mE high pressure vessel under nitrogen,mixture of <strong>[50840-23-8]5-methylpyrimidin-2-amine</strong> (0.245 g, 2.245 mmol) and 1 -(4-(benzyloxy)-6-methoxybenzothran-2-yl)-2- bromoethanone (0.599 g, 1.596 mmol) in 2-propanol (16 mE) was stirred at room temperature for 16 h and a further 24 h at 80 C. The cooled mixture was diluted with dichloromethane and the organic solution was washed once with saturated aqueous sodium bicarbonate, once with brine and finally it was dried over anhydrous sodium sulfate andconcentrated in vacuo. The residue was purified on the ISCO using a 40 g Innoflash column (Hexane/EtOAc) and the solid obtained was triturated with methanol to give2-(4-(benzyloxy)-6-methoxybenzofuran-2-yl)-6-methylimi- dazo[1,2-a]pyrimidine (0.378 mg, 61.4%) as a beige solid. EC (Analytical Method A): 2.117 mm; (Analytical Method B): 2.3 14 mi HRMS (ESI): calcd for C23H2QN303 [M+H] mlz 386.1499; found 386.1488. ?H NMR (400 MHz,DMSO-d5) oe 8.79 (dd, J=1.2, 2.3 Hz, 1H), 8.46 (d, J=2.3 Hz,1H), 8.19 (s, 1H), 7.56-7.50 (m, 2H), 7.46-7.39 (m, 2H),7.38- 7.32 (m, 1H), 7.24 (d, J=0.8 Hz, 1H), 6.90-6.87 (m,1H), 6.55 (d, J=2.0 Hz, 1H), 5.28 (s, 2H), 3.81 (s, 3H), 2.323H).

Reference： [1]Patent: US9598419,2017,B1 .Location in patent: Page/Page column 63; 64

30
[ 50840-23-8 ]
6-methoxy-2-(6-methylimidazo[1,2-a]pyrimidin-2-yl)benzofuran-4-ol [ No CAS ]

Reference： [1]Patent: US9598419,2017,B1

31
[ 50840-23-8 ]
4-(((6-methoxy-2-(6-methylimidazo[1,2-a]pyrimidin-2-yl)benzofuran-4-yl)oxy)methyl)-2-phenylthiazole [ No CAS ]

Reference： [1]Patent: US9598419,2017,B1

32
[ 50840-23-8 ]
4-(4-(((6-methoxy-2-(6-methylimidazo[1,2-a]pyrimidin-2-yl)benzofuran-4-yl)oxy)methyl)thiazol-2-yl)-N,N-dimethylbenzamide [ No CAS ]

Reference： [1]Patent: US9598419,2017,B1

33
[ 50840-23-8 ]
4-(4-(((6-methoxy-2-(6-methylimidazo[1,2-a]pyrimidin-2-yl)benzofuran-4-yl)oxy)methyl)-5-methyl-thiazol-2-yl)morpholine [ No CAS ]

Reference： [1]Patent: US9598419,2017,B1

34
[ 50840-23-8 ]
[ 1446333-79-4 ]
7-fluoro-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-2H-chromen-2-one hydrobromide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	In ethanol; at 95℃; for 16h;	Step A: Following the procedure in Example 36, Part 3, 3-(2-bromoacetyl)-7-fluoro-2H-chromen-2-one (0.855 g, 3.0 mmol) and <strong>[50840-23-8]5-methylpyrimidin-2-amine</strong> (0.327 g, 3.0 mmol) in EtOH (6.0 mL) gave 7-fluoro-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-2H-chromen-2-one hydrobromide (0.37 g, 42%) as a pale yellow solid. MS m/z 296.2 [M+H]+.

Reference： [1]Patent: US9617268,2017,B2 .Location in patent: Page/Page column 371; 372

35
[ 50840-23-8 ]
[ 1192810-68-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 1261 - 1266

36
[ 50840-23-8 ]
[ 102368-13-8 ]
C₆H₅N₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 20℃; for 2h;	General procedure: Isoquinolin-3-amine (3.23 g, 22.4 mmol) was added to a solution of 1,1'-thiocarbonyldipyridin-2(1H)-one (5.20 g, 22.4 mmol) in dichloromethane (50 mL) at room temperature. The reaction was stirred for 2 h, then purified by flash chromatography on silica gel (0-10% ethyl acetate in hexanes). Product fractions were combined and concentrated in vacuo to give 3-isothiocyanatoisoquinoline(3.9 g, 93 %) as a white solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 1261 - 1266

37
[ 50840-23-8 ]
(R)-2-chloro-4-((8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-4(5H)-yl)methyl)benzoic acid [ No CAS ]
(R)-2-chloro-4-((8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-4(5H)-yl)methyl)-N-(5-methylpyrimidin-2-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A 0.5 - 2.0 mL microwave vessel was charged with carboxylic acid VII (251 mg, 0.534 mmol) and this was dissolved in NMP (2 mL). HATU (223 mg, 0.587 mmol) andDIPEA (0.102 mL, 0.587 mmol) were then added and the resultant mixture was stirred at room temperature for 30 min. 2-amino-5-trifluoromethylpyridine (130 mg, 0.801 mmol) was then added and the vessel was tightly sealed with a crimp top. The resultant mixture was heated thermally in a heating block to 110 C for 16 h. The mixture was then diluted with EtOAc and washed with successively with sat. NH4Cl (aq) (1X), sat. NaHCO3 (aq) (1X), H2O (1X) and brine (1X). The organic phase was dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was then purified by FCC (12 g SiO2, gradient elution with 0-5% MeOH/DCM). The semi-pure material obtained was then further purified by FCC (12 g SiO2, gradient elution with 0-100% EtOAc/hexanes) and then purified further by FCC (12 g SiO2, gradient elution with 0-5% MeOH/EtOAc) to provide 170 mg (52%) of 11d.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 3601 - 3605

38
[ 50840-23-8 ]
(R)-4-((8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-4(5H)-yl)methyl)-2-methylbenzoic acid [ No CAS ]
(R)-4-((8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-4(5H)-yl)methyl)-2-methyl-N-(5-methylpyrimidin-2-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A 0.5 - 2.0 mL microwave vessel was charged with carboxylic acid VII (251 mg, 0.534 mmol) and this was dissolved in NMP (2 mL). HATU (223 mg, 0.587 mmol) andDIPEA (0.102 mL, 0.587 mmol) were then added and the resultant mixture was stirred at room temperature for 30 min. 2-amino-5-trifluoromethylpyridine (130 mg, 0.801 mmol) was then added and the vessel was tightly sealed with a crimp top. The resultant mixture was heated thermally in a heating block to 110 C for 16 h. The mixture was then diluted with EtOAc and washed with successively with sat. NH4Cl (aq) (1X), sat. NaHCO3 (aq) (1X), H2O (1X) and brine (1X). The organic phase was dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was then purified by FCC (12 g SiO2, gradient elution with 0-5% MeOH/DCM). The semi-pure material obtained was then further purified by FCC (12 g SiO2, gradient elution with 0-100% EtOAc/hexanes) and then purified further by FCC (12 g SiO2, gradient elution with 0-5% MeOH/EtOAc) to provide 170 mg (52%) of 11d.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 3601 - 3605

39
[ 50840-23-8 ]
tert-butyl 1-(5-(5-formyl-1H-pyrazol-1-yl)-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate [ No CAS ]
1-(5-(5-(((5-methylpyrimidin-2-yl)amino)methyl)-1H-pyrazol-1-yl)-1,3,4-thiadiazol-2 -yl)piperidine-4-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With triethylsilane; trifluoroacetic acid; In acetonitrile; at 80℃;Sealed tube;	A mixture of 5-4 (200 mg, 0.55 mmol), <strong>[50840-23-8]5-methylpyrimidin-2-amine</strong> (120 mg, 1.1 mmol), TFA (188 mg, 1.65 mmol), Et3SiH (191 mg, 1.65 mmol), MeCN (20 mL) and a stirring bar was sealed in a 100-mL screw-top tube and stirred at 80 C overnight. The reaction was treated with a saturated aqueous solution of NaHCO3 (20 mL) and evaporated in vacuum to remove most of MeCN. The residue was diluted with EtOAc (50 mL) and washed with brine (20 mL). The organic layer was dried over Na2SO4, filtered and concentrated. The residue was purified by silica gel column chromatography (petroleum ether/EtOAc = 2/1 to 1/1) to give the title compound as a white solid (210 mg, 83%).

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 172,p. 1 - 15

40
[ 50840-23-8 ]
[ 22019-50-7 ]
6-methyl-2-(4-methyl-3-nitrophenyl)imidazo[1,2-a]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30%	In ethanol;Reflux;	2-Bromo-l-(4-methyl-3-nitrophenyl)ethanone (300 mg, 1.16) and 2-amino-5- methylpyrimidine (200 mg, 1.83 mmol) were dissolved in EtOH (10 mL) and the solution refluxed overnight. The solution was diluted with DCM and washed with NaHC03 solution. The organic layer was concentrated and the residue purified by column chromatography to give the title compound (102 mg, yield 30%) as a yellow solid. MS m/z 269.9 [M+H]+.
30%	In ethanol;Reflux;	2-Bromo-l-(4-methyi-3-mtroplienyi)ethanone (300 mg, 1.16) and 2-amino-5- methylpyrimidme (200 mg, 1.83 mmol) were dissolved in EtOH (10 mL) and the solution refluxed overnight. The solution was diluted with DCM and washed with NaHCCT solution The organic layer was concentrated and the residue purified by column chromatography to give the title compound (102 mg, yield 30%) as a yellow solid. MS m/z 269.9 [M+H jL

Reference： [1]Patent: WO2019/99564,2019,A1 .Location in patent: Page/Page column 88; 89
[2]Patent: WO2019/99578,2019,A1 .Location in patent: Page/Page column 123-124

41
[ 50840-23-8 ]
C₈H₅F⁽¹⁸⁾FNO₂S₂ [ No CAS ]
4-(difluoromethyl)-5-methylpyrimidin-2-amine [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 13149 - 13154
Angew. Chem.,2019,vol. 131,p. 13283 - 13288,6

42
[ 50840-23-8 ]
[ 186204-66-0 ]
4-(difluoromethyl)-5-methylpyrimidin-2-amine [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 13149 - 13154
Angew. Chem.,2019,vol. 131,p. 13283 - 13288,6

43
[ 50840-23-8 ]
[ 3132-99-8 ]
ethyl 2-(3-bromophenyl)-6-methylimidazo[1,2-a]pyrimidine-3-carboxylate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9001 - 9007

44
[ 50840-23-8 ]
[ 3132-99-8 ]
[ 94-02-0 ]
ethyl 2-benzoyl-3-(3-bromophenyl)-3-((5-methylpyrimidin-2-yl)amino)propanoate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9001 - 9007

45
[ 50840-23-8 ]
[ 401-95-6 ]
[ 94-02-0 ]
ethyl 2-benzoyl-3-(3,5-bis(trifluoromethyl)phenyl)-3-((5-methylpyrimidin-2-yl)amino)propanoate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9001 - 9007

46
[ 50840-23-8 ]
[ 401-95-6 ]
ethyl 2-(3,5-bis(trifluoromethyl)phenyl)-6-methylimidazo[1,2-a]pyrimidine-3-carboxylate [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 9001 - 9007

47
[ 50840-23-8 ]
[ 1020035-04-4 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7705 - 7712

48
[ 50840-23-8 ]
[ 5941-55-9 ]
[ 1339175-99-3 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7705 - 7712

49
[ 50840-23-8 ]
[ 199915-38-3 ]
C₂₁H₁₈N₄O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	In toluene; for 1.5h;Reflux;	A mixture of Fmoc-Isothiocyanate (0.5 g, 1 eq) and <strong>[50840-23-8]5-methylpyrimidin-2-amine</strong> (194 mg, 1 eq) in toluene (9 mL) was heated at reflux for 90 min. On cooling, the solid was filtered and rinsed with toluene rendering Intermediate CCIV (615 mg, 89%).

Reference： [1]Patent: EP3623370,2020,A1 .Location in patent: Paragraph 0258-0259

50
[ 50840-23-8 ]
C₆H₈N₄S [ No CAS ]

Reference： [1]Patent: EP3623370,2020,A1

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
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H303	May be harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 50840-23-8 ] {[proInfo.proName]}

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[ 50840-23-8 ] Synthesis Path-Upstream 1~8

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Amines

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Pyrimidines

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