[ CAS No. 22536-64-7 ] {[proInfo.proName]}

Name: 22536-64-7|2-Chloro-4-methoxy-6-methylpyrimidine|97%
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Product Details of [ 22536-64-7 ]

CAS No. :	22536-64-7	MDL No. :	MFCD08689881
Formula :	C₆H₇ClN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBGCZKKCKKDPOI-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	12490571
Synonyms :

Calculated chemistry of [ 22536-64-7 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.5
TPSA :	35.01 Å²

Pharmacokinetics

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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.662 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.94 mg/ml ; 0.00593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.269 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 22536-64-7 ]

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:

Application In Synthesis of [ 22536-64-7 ]

* 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 [ 22536-64-7 ]
Downstream synthetic route of [ 22536-64-7 ]

[ 22536-64-7 ] Synthesis Path-Upstream 1~3

1
[ 7749-47-5 ]
[ 22536-64-7 ]

Yield	Reaction Conditions	Operation in experiment
8%	With hydrogenchloride; sodium nitrite In water at 0 - 20℃; for 1.5 h;	To a solution 2-amino-4-methoxy-6-methylpyrimidine (5 g, 35.97 mmol) in aqueous concentrated HCl (50 ml) was added NaNO₂ (2.97 g, 43.16 mmol) in water(5 ml) slowly drop by drop over a period 30 min at 0^oC and then the reaction mixture was stirred at room temperature for 1 hour. Then, the reaction mixture was quenched with 10 N sodium hydroxide solution then insoluble material was, filtered and filtrate was partitioned between brine and AcOEt and the aqueous layer was extracted with AcOEt. The combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure to give a brown oil. The crude compound which upon purification by flash chromatography using (silica-gel: 100-200 mesh, AcOEt -petroleum ether; 10:90→ 15:85) gave 600 mg (yield 8percent) of a white solid corresponding to 2-chloro-4-methoxy-6- methylpyrimidine.

Reference： [1] Patent: WO2017/191599, 2017, A1, . Location in patent: Page/Page column 176; 177
[2] Yakugaku Zasshi, 1953, vol. 73, p. 598,600[3] Chem.Abstr., 1954, p. 9362
[4] Bulletin des Societes Chimiques Belges, 1959, vol. 68, p. 30,55
[5] Patent: US4496392, 1985, A,

2
[ 5424-21-5 ]
[ 124-41-4 ]
[ 22536-64-7 ]

Yield	Reaction Conditions	Operation in experiment
28%	With methanol In tetrahydrofuran at 0 - 20℃;	[00223] To a solution of 2,4-dichloro-6-methylpyrimidine (1 g, 6.14 mmol) in THF (10 ml) was added 0.5M NaOMe in MeOH (18.4 ml, 9.20 mmol) at 0 °C and stirred at r.t. overnight. A further 0.5 equivalents of 0.5 M NaOMe in MeOH (6.14 ml, 3.07 mmol) were added at 0 °C and the reaction stirred at r.t. for 1 h. The reaction mixture was diluted with water (30 ml) and extracted with EtOAc (2 x 50 ml). The combined organic extracts were washed with brine (20 ml), dried and concentrated in vacuo and the residue purified via column chromatography (100:0 - 75:25 Heptane-EtOAc) to afford the title compound (275 mg, 28percent) as a colourless crystalline solid. [00224] Method A: LC-MS m/z = 158.9 [M + H]⁺; RT = 1.05 min.

Reference： [1] Patent: WO2017/59191, 2017, A1, . Location in patent: Paragraph 00221-00224
[2] Bulletin des Societes Chimiques Belges, 1959, vol. 68, p. 30,55

3
[ 5600-21-5 ]
[ 22536-64-7 ]

Reference： [1] Yakugaku Zasshi, 1953, vol. 73, p. 598,600[2] Chem.Abstr., 1954, p. 9362

[ 22536-64-7 ] Synthesis Path-Downstream 1~55

1
[ 5424-21-5 ]
[ 124-41-4 ]
[ 22536-64-7 ]

Yield	Reaction Conditions	Operation in experiment
28%	With methanol; In tetrahydrofuran; at 0 - 20℃;	[00223] To a solution of 2,4-dichloro-6-methylpyrimidine (1 g, 6.14 mmol) in THF (10 ml) was added 0.5M NaOMe in MeOH (18.4 ml, 9.20 mmol) at 0 C and stirred at r.t. overnight. A further 0.5 equivalents of 0.5 M NaOMe in MeOH (6.14 ml, 3.07 mmol) were added at 0 C and the reaction stirred at r.t. for 1 h. The reaction mixture was diluted with water (30 ml) and extracted with EtOAc (2 x 50 ml). The combined organic extracts were washed with brine (20 ml), dried and concentrated in vacuo and the residue purified via column chromatography (100:0 - 75:25 Heptane-EtOAc) to afford the title compound (275 mg, 28%) as a colourless crystalline solid. [00224] Method A: LC-MS m/z = 158.9 [M + H]+; RT = 1.05 min.

Reference： [1]Patent: WO2017/59191,2017,A1 .Location in patent: Paragraph 00221-00224
[2]Bulletin des Societes Chimiques Belges,1959,vol. 68,p. 30,55

2
[ 22536-64-7 ]
[ 100-46-9 ]
benzyl-(4-methoxy-6-methyl-pyrimidin-2-yl)-amine [ No CAS ]

Reference： [1],1953,vol. 73,p. 598,599
Chem.Abstr.,1954,p. 9362

3
[ 22536-64-7 ]
[ 36951-92-5 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1953,vol. 73,p. 598,600
Chem.Abstr.,1954,p. 9362

4
[ 7749-47-5 ]
[ 22536-64-7 ]

Yield	Reaction Conditions	Operation in experiment
8%	With hydrogenchloride; sodium nitrite; In water; at 0 - 20℃; for 1.5h;	To a solution 2-amino-4-methoxy-6-methylpyrimidine (5 g, 35.97 mmol) in aqueous concentrated HCl (50 ml) was added NaNO2 (2.97 g, 43.16 mmol) in water(5 ml) slowly drop by drop over a period 30 min at 0oC and then the reaction mixture was stirred at room temperature for 1 hour. Then, the reaction mixture was quenched with 10 N sodium hydroxide solution then insoluble material was, filtered and filtrate was partitioned between brine and AcOEt and the aqueous layer was extracted with AcOEt. The combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure to give a brown oil. The crude compound which upon purification by flash chromatography using (silica-gel: 100-200 mesh, AcOEt -petroleum ether; 10:90? 15:85) gave 600 mg (yield 8%) of a white solid corresponding to 2-chloro-4-methoxy-6- methylpyrimidine.
	With sodium nitrite; In hydrogenchloride; water;	EXAMPLE 6 2-Chloro-4-methyl-6-methoxypyrimidine A solution of 25.4 g of 2-amino-4-methyl-6-methoxypyrimidine in 150 ml concentrated hydrochloric acid was cooled to ca. 0 C. and treated with a solution of 25.3 g of sodium nitrite in 50 ml water, added over a period of 30-40 minutes. The thick orange reaction mixture was stirred at room temperature for 4-5 hours and then adjusted to pH 10 by addition of 12.5N sodium hydroxide solution. The precipitate was filtered and extracted thoroughly with approximately 600 ml of hot ether. The organic layer was dried over magnesium sulfate and concentrated in vacuo to give 7.2 g of 2-chloro-4-methyl-6-methoxypyrimidine as a white, crystalline solid, m.p. 36-38 C. NMR(CDCl3): delta 6.5 (1H, s, heterocyclic H); 4.0 (3H, s, --OCH3); 2.4 (3H, s, --CH3).

Reference： [1]Patent: WO2017/191599,2017,A1 .Location in patent: Page/Page column 176; 177
[2]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1953,vol. 73,p. 598,600
Chem.Abstr.,1954,p. 9362
[3]Patent: US4496392,1985,A

5
[ 3277-89-2 ]
[ 22536-64-7 ]
[ 92675-56-4 ]

Reference： [1]Chemical and pharmaceutical bulletin,1984,vol. 32,p. 2005 - 2010

6
[ 22536-64-7 ]
[ 142-84-7 ]
[ 111697-07-5 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

7
[ 22536-64-7 ]
[ 111-92-2 ]
[ 111697-08-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

8
[ 22536-64-7 ]
[ 109-89-7 ]
[ 111697-06-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

9
[ 22536-64-7 ]
[ 100-61-8 ]
[ 93669-65-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 1161 - 1167

10
[ 288-13-1 ]
[ 22536-64-7 ]
4-methoxy-6-methyl-2-(1-pyrazolyl)pyrimidine [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1996,vol. 44,p. 1700 - 1706

11
[ 288-32-4 ]
[ 22536-64-7 ]
2-(1-imidazolyl)-4-methoxy-6-methylpyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran;	EXAMPLE 7 2-(1-Imidazolyl)-4-methoxy-6-methylpyrimidine In anhydrous tetrahydrofuran, 159 mg of <strong>[22536-64-7]2-chloro-4-methoxy-6-methylpyrimidine</strong> was substituted with 68 mg of imidazole. The reaction mixture was treated according to the Procedure of Example 5 to yield 97 mg of 2-(1-imidazolyl)-4-methoxy-6-methylpyrimidine, recrystallized from n-hexane, having a melting point of 53-54 C. NMR(CDCl3)delta: 2.43(1H,s), 4.00(1H,s), 6.40(1H,s), 7.80(1H,bs), 8.53(1H,bs).

Reference： [1]Chemical and Pharmaceutical Bulletin,1996,vol. 44,p. 1700 - 1706
[2]Patent: US4849424,1989,A

12
[ 288-88-0 ]
[ 22536-64-7 ]
4-methoxy-6-methyl-2-(1,2,4-triazol-1-yl)-pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran;	EXAMPLE 8 4-Methoxy-6-methyl-2-(1,2,4-triazol-1-yl)-pyrimidine In anhydrous tetrahydrofuran, 159 mg of <strong>[22536-64-7]2-chloro-4-methoxy-6-methylpyrimidine</strong> was substituted with 69 mg of 1,2,4-triazole. The reaction mixture was treated according to the procedure as in Example 5 to yield 92 mg of 4-methoxy-6-methyl-2-(1,2,4-triazol-1-yl)-pyrimidine, recrystallized from n-hexane, having a melting point of 142.5-143 C. NMR(CDCl3)delta: 2.53(1H,s), 4.07(1H,s), 6.57(1H,s), 8.13(1H,s), 9.20(1H,s).

Reference： [1]Chemical and Pharmaceutical Bulletin,1996,vol. 44,p. 1700 - 1706
[2]Patent: US4849424,1989,A

13
[ 22536-64-7 ]
[ 1453-58-3 ]
4-Methoxy-6-methyl-2-(3-methyl-pyrazol-1-yl)-pyrimidine [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1996,vol. 44,p. 1700 - 1706

14
[ 22536-64-7 ]
[ 75-50-3 ]
(6-Methoxy-4-methyl-2-pyrimidinyl)trimethylammonium chloride [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,1996,vol. 32,p. 212 - 214

Yield	Reaction Conditions	Operation in experiment
		The following compounds may particularly be mentioned as examples of these substances: ... 2-chloro-5-ethyl-pyrimidine 2-chloro-5-propyl-pyrimidine 2-chloro-5-isopropyl-pyrimidine 2,4-dichloro-6-methyl-pyrimidine 2-chloro-4-methoxy-6-methyl-pyrimidine 2-chloro-4-amino-6-methyl-pyrimidine 2-chloro-4-methylamino-6-methyl-pyrimidine 2-chloro-4-dimethylamino-6-methyl-pyrimidine ...

17
[ 22536-64-7 ]
2-(2-Chloro-ethoxy)-4-methoxy-6-methyl-pyrimidine [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,1996,vol. 32,p. 212 - 214

18
[ 22536-64-7 ]
1-(2-Chloro-ethyl)-4-methoxy-6-methyl-1H-pyrimidin-2-one [ No CAS ]

Reference： [1]Chemistry of Heterocyclic Compounds,1996,vol. 32,p. 212 - 214

19
[ 22536-64-7 ]
[ 93669-66-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 1161 - 1167

20
[ 22536-64-7 ]
[ 93669-68-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 1161 - 1167

21
[ 22536-64-7 ]
[ 93669-67-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 1161 - 1167

22
[ 22536-64-7 ]
[ 93669-64-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1984,vol. 21,p. 1161 - 1167

23
[ 22536-64-7 ]
[ 42487-73-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

24
[ 22536-64-7 ]
[ 111697-10-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

25
[ 22536-64-7 ]
[ 111697-09-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

26
[ 22536-64-7 ]
[ 55447-64-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

27
[ 22536-64-7 ]
[ 111697-11-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

28
[ 22536-64-7 ]
[ 42487-72-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 205 - 209

29
[ 5600-21-5 ]
[ 22536-64-7 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1953,vol. 73,p. 598,600
Chem.Abstr.,1954,p. 9362

30
[ 22536-64-7 ]
[ 676596-30-8 ]

Reference： [1]Patent: WO2004/29044,2004,A1 .Location in patent: Page 244-245

31
[ 22536-64-7 ]
4-methoxy-6-methyl-2-(1-pyrazolyl)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With NH-pyrazole; In tetrahydrofuran;	EXAMPLE 6 4-Methoxy-6-methyl-2-(1-pyrazolyl)pyrimidine In anhydrous tetrahydrofuran, 159 mg of <strong>[22536-64-7]2-chloro-4-methoxy-6-methylpyrimidine</strong> was substituted with 68 mg of pyrazole. The reaction mixture was treated according to the procedure of Example 5 to yield 103 mg of 4-methoxy-6-methyl-2-(1-pyrazolyl)pyrimidine, and recrystallized from n-hexane to give a compound having a melting point of 52.5-53 C. NMR(CDCl3)delta: 2.53(3H,s), 4.07(3H,s), 6.48(2H,bs), 7.85(1H,bs), 8.63(1H,d,J=3 Hz).

Reference： [1]Patent: US4849424,1989,A

32
[ 22536-64-7 ]
[ 1313237-08-9 ]
[ 1373766-36-9 ]

Yield	Reaction Conditions	Operation in experiment
61%	With 1,8-diazabicyclo[5.4.0]undec-7-ene; In 1-methyl-pyrrolidin-2-one; at 130℃; for 0.333333h;Microwave irradiation;	c) 9-(4-methoxy-6-methylpyrimidin-2-yl)-2-((1-tosyl-1H-indol-3-yl)methyl)-2,9-diazaspiro[5.5]undecan-1-one; To a stirred solution of 2-((1-tosyl-1H-indol-3-yl)methyl)-2,9-diazaspiro[5.5]undecan-1-one (TFA salt) (130 mg, 0.197 mmol) in 1 mL NMP, <strong>[22536-64-7]2-chloro-4-methoxy-6-methylpyrimidine</strong> (45.2 mg, 0.257 mmol) and DBU (0.11 mL, 0.73 mmol) were added and the reaction mixture was stirred for 20 min at 130 C. in the microwave. The reaction mixture was quenched with saturated NaHCO3 solution and extracted with TBME (2×25 mL). The organic layer was washed with saturated NH4Cl solution and brine, then dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The crude mixture was purified by flash-column chromatography over silicagel (eluent: gradient 10%-100% ethyl acetate/heptane) to yield the title compound (70 mg, 61%). [1H NMR (400 MHz, DMSO-d6) delta ppm 7.89 (d, J=8.28 Hz, 1H), 7.81 (d, J=8.53 Hz, 2H), 7.75 (s, 1H), 7.56 (d, J=7.78 Hz, 1H), 7.37-7.30 (m, 3H), 7.25-7.21 (m, 1H), 5.90 (s, 1H), 4.59 (s, 2H), 4.36-4.27 (m, 2H), 3.79 (s, 3H), 3.21 (t, J=13.55 Hz, 2H), 3.12 (t, J=5.90 Hz, 2H), 2.30 (s, 3H), 2.17 (s, 3H), 1.98-1.88 (m, 2H), 1.79-1.73 (m, 2H), 1.70-1.61 (m, 2H), 1.44-1.35 (m, 2H); LCMS RtA=1.35, [M+H]+=574.4].
61%	With 1,8-diazabicyclo[5.4.0]undec-7-ene; In 1-methyl-pyrrolidin-2-one; at 130℃; for 0.333333h;Microwave irradiation;	c) 9-(4-methoxy-6-methylpyrimidin-2-yl -2-((1 -tosyl-1 H-indol-3-vnmethyl)-2.9- diazaspiror5.5lundecan-1 -oneTo a stirred solution of 2-((1 -tosyl-1 H-indol-3-yl)methyl)-2,9-diazaspiro[5.5]undecan-1-one (TFA salt) (130 mg, 0.1 97 mmol) in 1 mL NMP, <strong>[22536-64-7]2-chloro-4-methoxy-6-methylpyrimidine</strong> (45.2 mg, 0.257 mmol) and DBU (0.1 1 mL, 0.73 mmol) were added and the reaction mixture was stirred for 20 min at 130C in the microwave. The reaction mixture was quenched with saturated NaHC03 solution and extracted with TBME (2 x 25 mL). The organic layer was washed with saturated NH4CI solution and brine, then dried over anhydrous Na2S04, filtered and concentrated under reduced pressure. The crude mixture was purified by flash-column chromatography over silicagel (eluent: gradient 10%-100% ethyl acetate/heptane) to yield the title compound (70 mg, 61%). [1H NMR (400 MHz, DMSO-of6) delta ppm 7.89 (d, J=8.28 Hz, 1 H), 7.81 (d, J=8.53 Hz, 2 H), 7.75 (s, 1 H), 7.56 (d, J=7.78 Hz, 1 H), 7.37-7.30 (m, 3 H), 7.25-7.21 (m, 1 H), 5.90 (s, 1 H), 4.59 (s, 2 H), 4.36-4.27 (m, 2 H), 3.79 (s, 3 H), 3.21 (t, J=13.55 Hz, 2 H), 3.12 (t, J=5.90 Hz, 2 H), 2.30 (s, 3 H), 2.17 (s, 3 H), 1.98-1.88 (m, 2 H), 1.79-1.73 (m, 2 H), 1.70-1.61 (m, 2 H), 1.44-1.35 (m, 2 H); LCMS RtA = 1.35, [M+H]+ = 574.4].

Reference： [1]Patent: US2012/101110,2012,A1 .Location in patent: Page/Page column 33
[2]Patent: WO2012/55888,2012,A1 .Location in patent: Page/Page column 82-83

33
[ 22536-64-7 ]
[ 1383574-71-7 ]

Reference： [1]Patent: WO2012/101487,2012,A1

34
[ 22536-64-7 ]
[ 177-11-7 ]
[ 1383575-54-9 ]

Yield	Reaction Conditions	Operation in experiment
77%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 130℃; for 1h;Microwave irradiation; Sealed tube;	Example 2.4; 4-((1H-indazol-3-yl)methyl)-9-(4-methoxy-6-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one a) 8-(4-Methoxy-6-methyl-pyrimidin-2-yl)-1,4-dioxa-8-aza-spiro[4.5]decane A solution of <strong>[22536-64-7]2-chloro-4-methoxy-6-methyl-pyrimidine</strong> (3.38 g, 21.3 mmol), 1,4-dioxa-azaspiro[4,5]decane (2.61 g, 21.3 mmol) and DIPEA (18.6 ml, 106 mmol) in CAN (40 ml) was evenly distributed into three microwave vials. The vials were sealed and each mixture was heated at 130 C. for 1 h under microwave conditions. All three reaction mixtures were pooled and the solvent removed under reduced pressure. The residue was taken up in DCM, washed with 5% aqueous NaHCO3 solution and with H2O. The aqueous layers were extracted two times with DCM and the combined organic phases washed with brine, dried (Na2SO4), the solvents evaporated and the residue purified by chromatography on silica (gradient: 0-15% EtOAc in hexanes) to yield the product as colorless oil (4.5 g, 77%). [1H-NMR (DMSO, 400 MHz) delta ppm 5.91 (s, 1H), 3.90 (s, 4H), 3.76-3.82 (m, 7H), 2.16 (s, 3H), 1.56-1.62 (t, 4H); LCMS RtD=0.76 min, [M+H]+=266.3]
77%	With N-ethyl-N,N-diisopropylamine; at 130℃; for 1h;microwave irradiation;	A solution of <strong>[22536-64-7]2-chloro-4-methoxy-6-methyl-pyrimidine</strong> (3.38 g, 21.3 mmol), 1 ,4-dioxa- azaspiro[4,5]decane (2.61 g, 21.3 mmol) and DIPEA (18.6 ml, 106 mmol) in CAN (40 ml) was evenly distributed into three microwave vials. The vials were sealed and each mixture was heated at 130 C for 1 h under microwave conditions. All three reaction mixtures were pooled and the solvent removed under reduced pressure. The residue was taken up in DCM, washed with 5% aqueous NaHC03 solution and with H20. The aqueous layers were extracted two times with DCM and the combined organic phases washed with brine, dried (Na2S04), the solvents evaporated and the residue purified by chromatography on silica (gradient: 0-15% EtOAc in hexanes) to yield the product as colorless oil (4.5 g, 77%). [1 H- NMR (DMSO, 400 MHz) delta ppm 5.91 (s, 1 H), 3.90 (s, 4H), 3.76-3.82 (m, 7H), 2.16 (s, 3H), 1.56-1 .62 (t, 4H); LCMS RtD = 0.76 min, [M+H]+ = 266.3]

Reference： [1]Patent: US2012/165331,2012,A1 .Location in patent: Page/Page column 60
[2]Patent: WO2012/101487,2012,A1 .Location in patent: Page/Page column 111

35
[ 22536-64-7 ]
[ 1383573-75-8 ]

Reference： [1]Patent: WO2012/101487,2012,A1
[2]Patent: US2012/165331,2012,A1

36
[ 22536-64-7 ]
[ 1383575-55-0 ]

Reference： [1]Patent: WO2012/101487,2012,A1
[2]Patent: US2012/165331,2012,A1

37
[ 22536-64-7 ]
[ 1383575-56-1 ]

Reference： [1]Patent: WO2012/101487,2012,A1
[2]Patent: US2012/165331,2012,A1

38
[ 22536-64-7 ]
[ 1383575-57-2 ]

Reference： [1]Patent: WO2012/101487,2012,A1
[2]Patent: US2012/165331,2012,A1

39
[ 22536-64-7 ]
[ 1383575-58-3 ]

Reference： [1]Patent: WO2012/101487,2012,A1
[2]Patent: US2012/165331,2012,A1

40
[ 22536-64-7 ]
[ 1383575-59-4 ]

Reference： [1]Patent: WO2012/101487,2012,A1
[2]Patent: US2012/165331,2012,A1

41
[ 22536-64-7 ]
C₂₉H₃₂N₆O₅S [ No CAS ]

Reference： [1]Patent: US2012/165331,2012,A1

42
[ 22536-64-7 ]
[ 1383575-66-3 ]
[ 1383575-67-4 ]

Yield	Reaction Conditions	Operation in experiment
		b) 2-(4-Methoxy-6-methyl-pyrimidin-2-yl)-7-[1-(toluene-4-sulfonyl)-1H-indol-3-ylmethyl]-2,7-diaza-spiro[4.5]decan-6-one 6-Oxo-7-[1-(toluene-4-sulfonyl)-1H-indol-3-ylmethyl]-2,7-diaza-spiro[4.5]decane-2-carboxylic acid tert-butyl ester (1.56 g, 2.90 mmol) was dissolved in DCM (10 ml) and 4 N HCl in dioxane (14.5 ml, 58 mmol). After stirring at rt for 1 h the solvents were evaporated under reduced pressure and the residue dissolved in DCM. The solvent was again evaporated under reduced pressure to give 7-[1-(toluene-4-sulfonyl)-1H-indol-3-ylmethyl]-2,7-diaza-spiro[4.5]decan-6-one hydrochloride as pink solid foam. This intermediate (200 mg, 0.42 mmol) was dissolved in MeCN and after addition of Hunig's base (0.33 ml, 1.90 mmol) and <strong>[22536-64-7]2-chloro-4-methoxy-6-methyl-pyrimidine</strong> (90 mg, 0.57 mmol) the mixture was heated in a microwave apparatus at 125 C. for 2 h. The solvent was evaporated under reduced pressure and the product was purified by chromatography on silica (flashmaster, hexan/EtOAc 7/3 to hexan/EtOAc 1/9 in 40 min, then hexan/EtOAc 1/9 for 10 min) to give a colorless solid. [1H NMR (600 MHz, DMSO-d6) delta ppm 7.89 (d, 1H), 7.82-7.78 (m, 3H), 7.56 (d, 1H), 7.37-7.31 (m, 3H), 7.20 (dd, 1H), 5.90 (s, 1H), 4.64-4.58 (m, 2H), 3.82-3.34 (m, 8H), 2.33-2.26 (m, 4H), 2.16 (s, 3H), 1.85-1.65 (m, 5H); LCMS RtC=2.946 min, [M+H]+=560.2].

Reference： [1]Patent: US2012/165331,2012,A1 .Location in patent: Page/Page column 86

43
[ 22536-64-7 ]
[ 1383574-73-9 ]
[ 1383574-74-0 ]

Reference： [1]Patent: WO2012/101487,2012,A1

44
[ 22536-64-7 ]
[ 1383575-70-9 ]
[ 1383575-67-4 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 125℃; for 2h;microwave irradiation;	6-Oxo-7-[1 -(toluene-4-sulfonyl)-1 H-indol-3-ylmethyl]-2,7-diaza-spiro[4.5]decane-2-carboxylic acid tert-butyl ester (1.56 g, 2.90 mmol) was dissolved in DCM (10 ml) and 4 N HCI in dioxane (14.5 ml, 58 mmol). After stirring at rt for 1 h the solvents were evaporated under reduced pressure and the residue dissolved in DCM. The solvent was again evaporated under reduced pressure to give 7-[1-(toluene-4-sulfonyl)-1 H-indol-3-ylmethyl]-2,7-diaza- spiro[4.5]decan-6-one hydrochloride as pink solid foam. This intermediate (200 mg, 0.42 mmol) was dissolved in MeCN and after addition of Hunig's base (0.33 ml, 1 .90 mmol) and 2- chloro-4-methoxy-6-methyl-pyrimidine (90 mg, 0.57 mmol) the mixture was heated in a microwave apparatus at 125C for 2 h. The solvent was evaporated under reduced pressure and the product was purified by chromatography on silica (flashmaster, hexan/EtOAc 7/3 to hexan/EtOAc 1/9 in 40 min, then hexan/EtOAc 1/9 for 10 min) to give a colorless solid. [1H NMR (600 MHz, DMSO-d6) delta ppm 7.89 (d, 1 H), 7.82-7.78 (m, 3H), 7.56 (d, 1 H), 7.37-7.31 (m, 3H), 7.20 (dd, 1 H), 5.90 (s, 1 H), 4.64-4.58 (m, 2H), 3.82-3.34 (m, 8H), 2.33-2.26 (m, 4H), 2, 16 (s, 3H), 1.85-1 .65 (m, 5H); LCMS Rtc = 2.946 min, [M+H]+ = 560.2].

Reference： [1]Patent: WO2012/101487,2012,A1 .Location in patent: Page/Page column 141; 142

45
[ 22536-64-7 ]
[ 158985-25-2 ]
tert-butyl 4-(4-((4-methoxy-6-methylpyrimidin-2-yl)oxy)phenyl)piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25.5%	With sodium carbonate; In acetonitrile; at 80℃; for 20h;Inert atmosphere;	A mixture of tert-butyl 4-(4-hydroxyphenyl)piperazine- 1 -carboxylate (2.78 g, 10.0 mmol), <strong>[22536-64-7]2-chloro-4-methoxy-6-methylpyrimidine</strong> (1.74 g, 11.0 mmol) and sodium carbonate (1.16 g, 11.0 mmol) in acetonitrile (10 mL) was heated to 80C and stirred for 20 hours under an N2 atmosphere. The reaction mixture was then cooled to rt. The resulting mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by silica gel column chromatography (PE/EtOAc (v/v) = 10/1) to give the title compound as a white solid (1.02 g, 25.5%). The compound was characterized by the following spectroscopic data:LC-MS (ESI, pos. ion) m/z: 401.2 [M + H] and?HNMR(400 MHz, CDC13) (ppm): 7.13 -7.11 (m, 2H), 6.96-6.92 (m, 2H), 6.27 (s, 1H), 3.84(s, 3H), 3.59 (t, J 4.8 Hz, 4H), 3.11 (t, J= 4.7 Hz, 4H), 2.33 (s, 3H), 1.48 (s, 9H).

Reference： [1]Patent: WO2015/169180,2015,A1 .Location in patent: Paragraph 00390

46
[ 22536-64-7 ]
3-(4-(4-(4-((4-methoxy-6-methylpyrimidin-2-yl)oxy)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2015/169180,2015,A1

47
[ 22536-64-7 ]
C₁₆H₂₀N₄O₂ [ No CAS ]

Reference： [1]Patent: WO2015/169180,2015,A1

48
[ 22536-64-7 ]
3-(3-(4-(4-((4-methoxy-6-methylpyrimidin-2-yl)oxy)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile [ No CAS ]

Reference： [1]Patent: WO2015/169180,2015,A1

49
[ 22536-64-7 ]
N<SUP>1</SUP>-(4-methoxy-6-methylpyrimidin-2-yl)-6-methylbenzene-1,3-diamine [ No CAS ]

Reference： [1]Patent: WO2017/191599,2017,A1

50
[ 22536-64-7 ]
2-[4-(4-methyl-6-methoxypyrimidin-2-ylamino)-3-methylphenylamino]-3-cyano-4-(4-tert-butylaminopiperidin-1-yl)quinoline [ No CAS ]

Reference： [1]Patent: WO2017/191599,2017,A1

51
[ 22536-64-7 ]
[ 99-55-8 ]
4-methoxy-6-methyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28.8%	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 100℃; for 16h;Inert atmosphere;	To a solution under nitrogen gas of compound 510-CN-I-1 (600 mg , 3.797mmol) in 1,4-dioxane (15 ml), compound-3 (578 mg, 3.797mmol) and cesium carbonate (2.148 g, 6.592 mmol) were added. The resulting mixture was degassed 30 min with Argon gas, then Xantphos (440 mg, 0.759 mmol) and Pd2(dba) 3 (348 mg, 0.379 mmol) were added and the reaction mixture was stirred at 100C for 16 h. The reaction mixture was then cooled to room temperature, filtered and concentrated under reduced pressure. The residue was partitioned between brine and AcOEt and the aqueous layer was extracted with AcOEt. The combined organic layers were dried over Na2SO4, filtered and concentrated under reduced pressure to give a brown oil. The crude compound was purified by flash chromatography using (silica-gel: 100-200 mesh, AcOEt - petroleum ether; 70%) to give 0.3 g (yield 28.8%) of a pale yellow solid corresponding to 4- methoxy-6-methyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine. Mass: (ES+) C13H14N4O3 required 274.11; found 275.1 [M+H], HPLC/MS method 8.

Reference： [1]Patent: WO2017/191599,2017,A1 .Location in patent: Page/Page column 177

52
[ 22536-64-7 ]
C₁₇H₂₀N₄O₂S [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 5596 - 5604

53
[ 22536-64-7 ]
C₁₇H₂₁N₅O₃ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 5596 - 5604

54
[ 22536-64-7 ]
C₁₂H₁₈N₄O [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 5596 - 5604

55
[ 22536-64-7 ]
tert-butyl 1-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate [ No CAS ]
C₁₇H₂₆N₄O₃ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 5596 - 5604

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P342	If experiencing respiratory symptoms:
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P376	In case of fire: Stop leak if safe to Do so.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
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
H350	May cause cancer
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
H373	May cause damage to organs through prolonged or repeated exposure
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. 22536-64-7 ] {[proInfo.proName]}

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[ 22536-64-7 ] Synthesis Path-Upstream 1~3

[ 22536-64-7 ] Synthesis Path-Downstream 1~55

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Chlorides

Ethers

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Pyrimidines

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