[ CAS No. 1780-42-3 ] {[proInfo.proName]}

Name: 1780-42-3|2,4,6-Trichloro-5-isopropylpyrimidine|95%
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SKU: A788005
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Quality Control of [ 1780-42-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1780-42-3 ]

SDS Specification

Alternatived Products of [ 1780-42-3 ]

Product Details of [ 1780-42-3 ]

CAS No. :	1780-42-3	MDL No. :	MFCD19441365
Formula :	C₇H₇Cl₃N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVPSTWNQGHUOJP-UHFFFAOYSA-N
M.W :	225.50	Pubchem ID :	249009
Synonyms :

Calculated chemistry of [ 1780-42-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.64
TPSA :	25.78 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) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0144 mg/ml ; 0.0000639 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0078 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0105 mg/ml ; 0.0000467 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.02

Safety of [ 1780-42-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1780-42-3 ]

* 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.

Downstream synthetic route of [ 1780-42-3 ]

[ 1780-42-3 ] Synthesis Path-Downstream 1~55

1
[ 1780-42-3 ]
[ 121058-63-7 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

2
[ 1780-42-3 ]
[ 121058-70-6 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

3
2,4,6-trihydroxy-5-isopropylpyrimidine [ No CAS ]
[ 1780-42-3 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

4
[ 591-51-5 ]
[ 1780-42-3 ]
2,4-dichloro-5-isopropyl-6-phenylpyrimidine [ No CAS ]
4,6-dichloro-5-isopropyl-2-phenylpyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

5
[ 930-69-8 ]
[ 1780-42-3 ]
2,4-dichloro-5-isopropyl-6-phenylthiopyrimidine [ No CAS ]
2-chloro-5-isopropyl-4,6-diphenylthiopyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

6
[ 109-72-8 ]
[ 1780-42-3 ]
2-n-butyl-4,6-dichloro-5-isopropylpyrimidine [ No CAS ]
6-n-butyl-2,4-dichloro-5-isopropylpyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

7
[ 925-90-6 ]
[ 1780-42-3 ]
2,4-dichloro-6-ethyl-5-isopropylpyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

8
[ 100-59-4 ]
[ 1780-42-3 ]
2,4-dichloro-5-isopropyl-6-phenylpyrimidine [ No CAS ]
4,6-dichloro-5-isopropyl-2-phenylpyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

9
[ 29875-08-9 ]
[ 1780-42-3 ]
[ 225232-19-9 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

10
[ 14904-38-2 ]
[ 1780-42-3 ]
2,4-dichloro-5-isopropyl-6-phenylcyanomethylpyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

11
[ 1780-42-3 ]
[ 6921-34-2 ]
[ 225232-14-4 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

12
[ 1780-42-3 ]
[ 31600-86-9 ]
4,6-dichloro-5-isopropyl-2-(2-methoxyphenyl)pyrimidine [ No CAS ]
2,4-dichloro-5-isopropyl-6-(2-methoxyphenyl)pyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

14
[ 1780-42-3 ]
[ 108-68-9 ]
[ 171048-77-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium hydride; In N,N-dimethyl-formamide; at -40 - 20℃; for 3h;	Example A 2,4-Dichloro-6-(3,5-dimethyl-phenoxy)-5-isopropyl-pyrimidine (2): To a stirred mixture of <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong> (1) (23.68 g, 0.105M), 3,5-dimethylphenol (12.2 g, 0.2M) in anhydrous DMF (200 ml) cooled in a dry ice-acetone bath (-40 C.) under nitrogen atmosphere, was portionwise added 60% sodium hydride (4.2 g, 0.105M). The reaction temperature was then slowly raised to room temperature during 3 hr. The reaction mixture was then diluted with ether, washed with water twice, dried with anhydrous magnesium sulfate, filtered, and evaporated in vacuo to give a crude product as a pale yellow solid. The crude product was purified by silica gel column chromatography (eluent, ether:hexanes (1:9)) to afford 28 g (90%) of a white solid. m.p. 107-108 C.; 1H NMR (200 MHz, CDCl3) delta 1.40(6H, d, J=7.0 Hz), 2.35 (6H, s), 3.58 (1H, m), 6.72 (2H, s), 6.91 (1H, s). 2,4-Dichloro-6-(3,5-dimethyl-phenoxy)-5-isopropyl-pyrimidine (65):; To a stirred mixture of 2,4,6-Trichloro-5-isopropyl-pyrimidine (23.68 g, 0.105M), 3,5-dimethylphenol (12.2 g, 0.2M) in anhydrous DMF (200 ml) cooled in a dry ice-acetone bath (-40 C.) under nitrogen atmosphere, was portionwise added 60% sodium hydride (4.2 g, 0.105M). The reaction temperature was then slowly raised to room temperature during 3 hr. The reaction mixture was then diluted with ether, washed with water twice, dried with anhydrous magnesium sulfate, filtered, and evaporated in vacuo to give a crude product as a pale yellow solid. The crude product was purified by silica gel column chromatography (eluent, ether:hexanes (1:9)) to afford 28 g (90%) a white solid. m.p. 107-108 C.; 1H NMR (200 MHz, CDCl3) delta 1.40(6H, d, J=7.0 Hz), 2.35 (6H, s), 3.58 (1H, m), 6.72 (2H, s), 6.91 (1H, s).; Preparation Method of 3-[3-(5-Isopropyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yloxy)-5-methyl-phenyl]-acrylonitrile; 2,4-Dichloro-6-(3,5-dimethyl-phenoxy)-5-isopropyl-pyrimidine:; To a stirred mixture of <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong> (23.68 g, 0.105M), 3,5-dimethylphenol (12.2 g, 0.2M) in anhydrous DMF (200 ml) cooled in a dry ice-acetone bath (-40 C.) under nitrogen atmosphere, was portionwise added 60% sodium hydride (4.2 g, 0.105M). The reaction temperature was then slowly raised to room temperature during 3 hr. The reaction mixture was then diluted with ether, washed with water twice, dried with anhydrous magnesium sulfate, filtered, and evaporated in vacuo to give a crude product as a pale yellow solid. The crude product was purified by silica gel column chromatography (eluent, ether:hexanes (1:9)) to afford 28 g (90%) of a white solid. m.p. 107-108 C.; 1H NMR (200 MHz, CDCl3) delta 1.40 (6H, d, J=7.0 Hz), 2.35 (6H, s), 3.58 (1H, m), 6.72 (2H, s), 6.91 (1H, s).

Reference： [1]Patent: US2008/70920,2008,A1 .Location in patent: Page/Page column 29-30; 44-45; 72

15
[ 1780-42-3 ]
[ 105-13-5 ]
[ 1006301-22-9 ]

Yield	Reaction Conditions	Operation in experiment
79%	With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃;	Preparation Method of Intermediate 3-[3-(5-Isopropyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carbonyl)-phenyl]-acrylonitrile; 4-Chloro-5-isopropyl-2,6-bis-(4-methoxy-benzyloxy)-pyrimidine:; To a stirred solution of p-methoxybenzyl alcohol (110 ml) in anhydrous DMF (50 ml) in a water bath under nitrogen atmosphere, was portionwise added 60% sodium hydride (4 g, 100 mmol). After complete reaction of sodium hydride, the mixture was cooled in an ice-water bath and <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong> (11.275 g, 50 mmol) was added. After 1 hr., the mixture was stirred for overnight at room temperature. The excess p-methoxybenzyl alcohol and DMF were distilled off in high vacuo and the residue was partitioned between ether and water. The ether layer was taken, washed with water, dried with anhydrous magnesium sulfate, filtered, and evaporated in vacuo to give a crude product as a colorless syrup. The crude product was purified by silica gel column chromatography (eluent, ether:hexanes (1:9)) to afford 17 g (79%) of a white solid. m.p. 69-70 C.; 1H NMR (200 MHz, CDCl3) delta 1.23(6H, d, J=7.0 Hz), 3.42 (1H, m), 3.81 (3H, s), 3.82 (3H, s), 5.31 (2H, s), 5.35 (2H, s), 6.87-6.92 (4H, m), 7.30-7.43 (4H, m).

Reference： [1]Patent: US2008/70920,2008,A1 .Location in patent: Page/Page column 70

16
[ 1780-42-3 ]
[ 1006302-21-1 ]

Yield	Reaction Conditions	Operation in experiment
94%		Example CJ; 2,4-Dichloro-5-isopropyl-6-(2,3,5-trimethyl-phenoxy)-pyrimidine:; Sodium hydride (60%, 59 mg, 1.44 mmol. 1.1 eq.) was added to 2,3,5-trimethyl-phenol (179 mg, 1.31 mmol) in DMF (2 mL). The mixture was stirred at room temperature for 15 minutes and then added to <strong>[1780-42-3]2,4,6-trichloro-5-isopropyl-pyrimidine</strong> (296 mg, 1.31 mmol) in 1 mL DMF. The reaction was stirred at room temperature for 4 hours. Ethyl acetate was added and washed with brine. The organic layer was concentrated down and purified (silica gel, 0-50% EtOAC/hexane) to give white solid (400 mg, 94%). LC-MS shows 325.2 (M+1). 1H NMR (300 MHz, CDCl3): delta 6.94 (s, 1H), 6.63 (s, 1H), 3.61 (m, 1H), 2.32 (s, 6H), 2.02 (s, 3H), 1.42 (d, 6H).

Reference： [1]Patent: US2008/70920,2008,A1 .Location in patent: Page/Page column 103

17
[ 1780-42-3 ]
[ 1006302-65-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example DB; (3-Cyano-5-methyl-phenyl)-(2,6-dichloro-5-isopropyl-pyrimidin-4-yl)-carbamic acid tert-butyl ester:; 3-Nitrilo-5-methyl-N-Boc-aniline (530 mg, 2.28 mmol) were dissolved in dimethyl formamide (5 mL) at room temperature. Sodium hydride (60% in mineral oil, 109 mg, 2.73 mmol) was added and stirring at room temperature was continued. After 10 minutes, 2,4,6 trichloro-5-isopropyl pyrimidine (514 mg, 2.28 mmol) was added. After 6 hours, the reaction was diluted with water and extracted with diethyl ether. The organic extracts were washed with water and dried over sodium sulfate. Filtration and evaporation of solvents yielded a crude material, which was purified via flash chromatography on silica gel (eluent: ethyl acetate in hexanes) to yield (3-Cyano-5-methyl-phenyl)-(2,6-dichloro-5-isopropyl-pyrimidin-4-yl)-carbamic acid tert-butyl ester (469.2 mg, 1.114 mmol). 1H (CDCl3): delta=7.31 (s, 2H), 7.24 (s, 1H), 3.34 (m, 1H), 2.37 (s, 3H), 1.46 (s, 9H), 1.29-1.24 (m, 6H) ppm.

Reference： [1]Patent: US2008/70920,2008,A1 .Location in patent: Page/Page column 115

18
[ 7391-69-7 ]
[ 1780-42-3 ]

Yield	Reaction Conditions	Operation in experiment
88%	With N,N-diethylaniline; trichlorophosphate; at 140℃;	Preparation of Compound 32; 2,4,6-trichloro-5-isopropylpyrimidine; With vigorous stirring, 5-Isopropyl barbaric acid (Lancaster, 75 g, 0.44M) was added to phosphorus oxychloride (250 mL). N,N-diethylaniline (72 mL, 0.44M) was then added and the reaction mixture was refluxed in an oil bath (ca. 140 C.) for overnight. After cooling to room temperature, the excess phosphorus oxychloride was evaporated in vacuo and the residue was poured into crushed ice (exothermic reaction). Earth-like precipitate was formed immediately. After stirring at room temperature for ca. 4 hr., the precipitate was filtered and washed with water several times. The precipitate was then dissolved in hexane (or ether), washed with sat. aqueous sodium bicarbonate solution, dried with anhydrous magnesium sulfate, filtered and evaporated in vacuo to afford the crude product as a yellow solid. The yellow solid was dissolved in ether (100 mL) and methanol (100 mL) was added. The mixture was then concentrated and recrystallized to give a white precipitate. The precipitate was filtered, washed with methanol, and dried in vacuo to afford 87 g (88%) of 2,4,6-trichloro-5-isopropylpyrimidine as a white solid, after repeating this procedure 3 times. m.p. 70-71 C. 1H NMR (200 MHz, CDCl3) delta 1.44(6H, d, J=7.2 Hz), 3.76 (1H, m). 13C NMR (50 MHz, CDCl3) delta 18.69, 29.49, 135.19, 155.99, 162.20, m/z (EI) 225(M+).

Reference： [1]Patent: US2008/70920,2008,A1 .Location in patent: Page/Page column 117-118
[2]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1589 - 1592

19
[ 1780-42-3 ]
[ 1006302-74-4 ]

Yield	Reaction Conditions	Operation in experiment
80%		2,4-bis(benzyloxy)-6-chloro-5-isopropylpyrimidine; To a stirred solution of benzyl alcohol (600 mL) in water bath, was added sodium metal (12.24 g, 0.532 M) under nitrogen atmosphere. After complete reaction of sodium metal, the mixture was cooled in an ice bath and <strong>[1780-42-3]2,4,6-trichloro-5-isopropylpyrimidine</strong> (63 g, 0.28M) was added portionwise. After stirring for ca. 1 hr. in an ice bath, the reaction mixture was stirred at room temperature for overnight. Excess benzyl alcohol was evaporated in vacuo (water bath temp. ca. 80 C.), and the residue was dissolved in ether, washed with water, dried with anhydrous magnesium sulfate, filtered, and evaporated in vacuo to give a light yellow oil. The yellow oil was then recrystallized from ether/hexane to afford 41 g of 2,4-bis(benzyloxy)-6-chloro-5-isopropylpyrimidine as a white solid. The mother liquor was evaporated in vacuo and the residue was purified by silica gel column chromatography (eluent, ether:hexane (3:97)) to give 37 g of 2,4-bis(benzyloxy)-6-chloro-5-isopropylpyrimidine as a white solid. The combined yield was 78 g (80%). m.p. 77-78 C. 1H NMR (200 MHz, CDCl3) delta 1.26(6H, d, J=7.0 Hz), 3.45 (1H, m), 5.37 (2H, s), 5.42 (2H, s), 7.30-7.40 (10H, m). 13C NMR (50 MHz, CDCl3) delta 19.80, 27.54, 69.11, 69.41, 117.69, 127.86, 128.07, 128.50, 135.86, 136.10, 159.19, 161.18, 169.59, m/z (EI) 368(M+).
		5-Isopropyl barbtric acid (Lancaster) was reacted with phosphorus oxychloride to provide <strong>[1780-42-3]2,4,6-trichloro-5-isopropylpyrimidine</strong>. The 2,4,6-trichloro-5- isopropylpyrimidine was then reacted with benzyl alkoxide to form 2,4- bis(benzyloxy)-6-chloro-5-isopropylpyrimidine. The 2,4-bis(benzyloxy)-6-chloro-5- isopropylpyrimidine was then reacted with 3-(cyanomethyl)-5-methylbenzonitrile to form 3-((2/6-bis(benzyloxy)-5-isopropylpyrimidin-4-yl)(cyano)methyl)-5- <n="349"/>methylbenzonitrile. The 3-((2,6-bis(benzyloxy)-5-isopropylpyrimidin-4- yl)(cyano)methyl)-5-methylbenzonitrile was treated with NaH and O2 to form ketone 3-(2,6-bis(benzyloxy)-5-isopropylpyrimidine-4-carbonyl)-5-methylbenzonitrile, which was then catalytically hydrogenated to form Compound 1.

Reference： [1]Patent: US2008/70920,2008,A1 .Location in patent: Page/Page column 118
[2]Patent: WO2009/5674,2009,A2 .Location in patent: Page/Page column 347

20
[ 1780-42-3 ]
I-EBU-dm [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

21
[ 1780-42-3 ]
[ 149950-60-7 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

22
[ 1780-42-3 ]
[ 176519-55-4 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

23
[ 1780-42-3 ]
2,4-dimethoxy-6-ethyl-5-isopropylpyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

24
[ 1780-42-3 ]
[ 225232-58-6 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

25
[ 1780-42-3 ]
[ 225232-60-0 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

26
[ 1780-42-3 ]
[ 171048-69-4 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1503 - 1517

27
[ 759-36-4 ]
[ 1780-42-3 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186
[2]Molecules,2011,vol. 16,p. 4764 - 4774

28
[ 1780-42-3 ]
[ 121058-65-9 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

29
[ 1780-42-3 ]
[ 121058-71-7 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

30
[ 1780-42-3 ]
[ 121058-64-8 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

31
[ 1780-42-3 ]
[ 121058-67-1 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

32
[ 1780-42-3 ]
[ 121058-72-8 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

33
[ 1780-42-3 ]
[ 121058-66-0 ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

34
[ 1780-42-3 ]
1,1,1-trichloro-3-<5-(2,4,6-trifluoropyrimidyl)>-3,4-epoxybutane [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

35
[ 1780-42-3 ]
1,1,1-trichloro-3-<5-(2,4,6-trichloropyrimidyl)>-3,4-epoxybutane [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,1989,vol. 42,p. 179 - 186

36
[ 291275-43-9 ]
[ 1780-42-3 ]
[ 291275-24-6 ]

Yield	Reaction Conditions	Operation in experiment
73%		To a magnetically stirred DMF solution (30 ml) of 3-nitro-5-methylphenylacetonitrile (2.64 g, 15 mmol) and <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong> (4.05 g, 18 mmol) cooled in an ice bath, 60% sodium hydride dispersion (1.15 g, 30 mmol) was added portionwise under a nitrogen atmosphere. After stirring for 2 hr, the reaction mixture was allowed to warm to room temperature and stirred for 16 hr. The reaction mixture was then neutralized with aqueous ammonium chloride and ethyl ether was added thereto. The organic layer was washed with water, dried over anhydrous magnesium sulfate, and filtered. The solvent was removed under reduced pressure and the resulting residue was purified by flash chromatography (eluent-ethyl acetate:hexane=1:4) to afford 3.99 g (yield 73%) of the title compound as a white solid. [00054] M.p.: 124 to 125 C.; 1H-NMR (200 MHz, CDCl3) delta 1.23 (3H, d, J=7.2 Hz), 1.38 (3H, d, J=7.2 Hz), 2.51 (3H, s), 3.34 (1H, m), 5.60 (1H, s), 7.57 (1H, s), 7.99 (1H, s), 8.07 (1H, s); m/z (EI) 365 (M+).

Reference： [1]Patent: US6713486,2004,B1 .Location in patent: Page/Page column 21; 22

37
[ 7391-69-7 ]
[ 108-20-3 ]
[ 1780-42-3 ]

Yield	Reaction Conditions	Operation in experiment
87%	With N,N-diethylaniline; trichlorophosphate; In water;	EXAMPLE 2 Preparation of 2,4,6-trichloro-5-(1-methylethyl)pyrimidine 267 g (1.57 mol) of 5-(1-methylethyl)-pyrimidine-2,4,6(1H,3H,5H)-trione and 526 ml of phosphorus oxychloride are placed in a 2 liter reactor equipped with an anchor stirrer. The mixture is brought to 90 C. and 250 ml of diethylaniline are rapidly added while allowing the exotherm to take place up to 110 C. After maintaining at 105 C. for 5 hours, the medium is cooled to 20 C. and diluted by addition of 534 ml of isopropyl ether. The fluid medium obtained is run onto a stirred two-phase mixture of water (800 ml) and of isopropyl ether (1070 ml), the rise in temperature being controlled so as not to exceed 35 C. The upper two-phase organic phase is separated and washed with 270 ml of water, sodium hydroxide solution being added until a pH of the aqueous phase of 7 is obtained. After an additional washing with water, the organic phase is concentrated under vacuum and the residue taken up in 530 ml of isopropyl alcohol and water. The mixture is brought to 50 C. in order to dissolve, 400 ml of water are added and the mixture is cooled to 0 C. The white precipitate formed is filtered off and washed with a mixture of water and of isopropyl alcohol in order to obtain 309 g of 2,4,6-trichloro-5-(1-methylethyl)-pyrimidine. (Yield=87%) Melting point: 69.4 C.

Reference： [1]Patent: US6452006,2002,B1

38
NiCl₂[P(C₆H₅)3]2 [ No CAS ]
[ 1780-42-3 ]
[ 225232-14-4 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium chloride; magnesium chloride; magnesium; In diethyl ether; nitrogen;	EXAMPLE 15 Preparation of 2,4-dichloro-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine According to the Barbier Method 1 g (4.4 mmol) of 2,4,6-trichloro-5-(1-methylethyl)pyrimidine, in solution in diethyl ether, is placed with 0.21 g of magnesium and 0.001 g of NiCl2[P(C6H5)3]2 in a mechanically stirred 50 ml three-necked flask rendered inert with nitrogen. The suspension obtained is brought to 20 C. and 0.66 g (5.2 mmol) of magnesium chloride is added thereto and the initiation of the magnesium compound is observed. At the end of the reaction, the reaction mixture is treated with a 10% ammonium chloride solution and then the organic phase is washed successively with 10% ammonium chloride solutions and then with water until a neutral pH is achieved. After removing the solvents by distillation, 400 mg of product are isolated by chromatography on silica, elution being carried out successively with heptane and then with a heptane/ethyl acetate mixture.

Reference： [1]Patent: US6452006,2002,B1

39
[ 7391-69-7 ]
[ 1780-42-3 ]

Yield	Reaction Conditions	Operation in experiment
97%	With N,N-diethylaniline; trichlorophosphate; at 145℃; for 16h;Cooling with ice;	To a round bottom flask containing 5-isopropylbarbituric acid (5.0 g, 29 mmol)was added POCb (11 mL, 118 mmol), and the mixture was cooled in an ice bath. To thissolution was added N,N-diethylaniline (14 mL, 88 mmol) dropwise and the mixture wasstirred and allowed to warm toRT for 1 h. The reaction was heated at 145 oc for 15 h. Thereaction was cooled to room temperature, poured into a mixture of water and crushed ice, andthe pale yellow precipitate mixture stirred until the ice melted. The precipitate was filtered,washed with H20 (x3). The solid was then dissolved in hexanes, washed with water (x2), and with saturated NaCl, dried over MgS04, filtered, and concentrated to give the product (6.44g, 28.6 mmol, 97% yield) as a white solid.[0356] MS (ES+) C7H1CbN2 requires: 223/225, found: 224/226 [M+Ht.
81.8 - 94%		Step 3 5-isopropylbarbituric acid (2) (75 g, 0.44 M) was added to phosphorus oxychloride (150 mL), and the mixture was cooled in a water bath. N,N-diethylaniline (210 mL, 1.32 M) was then added dropwise (this process was observed to be exothermic, and the mixture solidified). After 1-2 hr., the reaction mixture was heated in an oil bath (~140-150 C.) for 7 hr (the solid melted at ~110-120 C.). After cooling to room temperature, the mixture was poured into an excess of crushed ice. A pale yellow precipitate formed immediately. After standing at room temperature until the ice melted completely, the precipitate was filtered and washed with water (500 mL) three times. The solid was then dissolved in hexane, washed with water twice, washed with sat. aqueous sodium bicarbonate solution, dried with anhydrous magnesium sulfate, filtered, and evaporated in vacuo to afford crude 5-isopropyl-2,4,6-trichloropyrimidine (3) (92.4 g, 93%) as a pale yellow solid. 5-Isopropyl-2,4,6-trichloropyrimidine; 5-Isopropyl barbituric acid (3.42 kg, 20.10 mol) was added to phosphorus oxychloride (8.0 L) at room temperature. To the mixture, N,N-diethylaniline (9.50 L) was added dropwise over 2 hours. After the addition was completed, the reaction mixture was heated to 120-130 C. and stirred vigorously for 18 hours (the solid melted at around 110-120 C.). The reaction mixture was cooled to room temperature and then was poured into crushed ice water (40 L) with vigorous stirring. The resulting pale yellow precipitate was collected by filtration and dissolved in n-hexane (20 L). The hexane solution was washed with water (10 L), a saturated sodium bicarbonate solution (10 L), dried with magnesium sulfate (1 kg) and concentrated under reduced pressure to give a pale yellow solid. (4.24 kg, 18.80 mol, 94%)1H NMR (300 MHz, CDCl3) delta 1.44 (6H, d, J=7.2 Hz), 3.76 (1H, m); m/z (EI) 225(M+)
	With trichlorophosphate;	5-Isopropyl barbtric acid (Lancaster) was reacted with phosphorus oxychloride to provide 2,4,6-trichloro-5-isopropylpyrimidine. The 2,4,6-trichloro-5- isopropylpyrimidine was then reacted with benzyl alkoxide to form 2,4- bis(benzyloxy)-6-chloro-5-isopropylpyrimidine. The 2,4-bis(benzyloxy)-6-chloro-5- isopropylpyrimidine was then reacted with 3-(cyanomethyl)-5-methylbenzonitrile to form 3-((2/6-bis(benzyloxy)-5-isopropylpyrimidin-4-yl)(cyano)methyl)-5- <n="349"/>methylbenzonitrile. The 3-((2,6-bis(benzyloxy)-5-isopropylpyrimidin-4- yl)(cyano)methyl)-5-methylbenzonitrile was treated with NaH and O2 to form ketone 3-(2,6-bis(benzyloxy)-5-isopropylpyrimidine-4-carbonyl)-5-methylbenzonitrile, which was then catalytically hydrogenated to form Compound 1.

With trichlorophosphate; In N,N-dimethyl-aniline;

The title compound (C7H9ClN2O2) was prepared via the reactionof 5-isopropylbarbituric acid with phosphorus oxychloride andN,N-dimethylaniline to yield the 5-isopropyl-2,4,6-trichloropyrimidine, which was selectively hydrolyzed by heatingin aqueous sodium hydroxide for 30 min to yield the target titlecompound in 74% overall yield [27]. In the title compound, theconformation is determined by intramolecular CeH/O andCeH/Cl hydrogen bonds. The isopropyl group is almost perpendicularto the pyrimidine ring with torsion angles of 70.8 and 56.3[30].

Reference： [1]Patent: WO2018/213777,2018,A1 .Location in patent: Paragraph 0355; 0356
[2]Patent: US2009/163712,2009,A1 .Location in patent: Page/Page column 13-14; 18
[3]Chemical and Pharmaceutical Bulletin,2006,vol. 54,p. 1248 - 1253
[4]Patent: WO2009/5674,2009,A2 .Location in patent: Page/Page column 347
[5]Molecules,2011,vol. 16,p. 4764 - 4774
[6]Journal of Molecular Structure,2017,vol. 1127,p. 427 - 436

40
[ 124-41-4 ]
[ 1780-42-3 ]
[ 96606-04-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,2006,vol. 54,p. 1248 - 1253
[2]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1589 - 1592

41
[ 16618-52-3 ]
[ 1780-42-3 ]
[ 291275-22-4 ]

Yield	Reaction Conditions	Operation in experiment
17%		To a magnetically stirred DMF solution (80 ml) of 3,5-dimethylformaniline (8.94 g, 60 mmol) cooled in an ice bath, 60% sodium hydride dispersion (2.88 g, 72 mmol) was added portionwise under a nitrogen atmosphere. After 10 min, <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong> (16.2 g, 72 mmol) was added thereto and the reaction mixture was allowed to warm to room temperature, followed by stirring for 24 hr. Ether was then added to the reaction mixture, and the organic layer was washed with water, dried over anhydrous magnesium sulfate, and filtered. The solvent was removed under reduced pressure and the resulting residue was purified by flash chromatography (eluent-ether:hexane=1:15) to afford 3.3 g (yield 17%) of the title compound as a white solid. [00045] M.p.: 151 to 153 C.; 1H-NMR (200 MHz, CDCl3) delta 1.12-1.24 (6H, m), 2.30 (6H, s), 3.22 (1H, m), 6.72 (2H, s), 6.96 (1H, s), 8.70 (1H, s); m/z (EI) 338 (M+).

Reference： [1]Patent: US6713486,2004,B1 .Location in patent: Page/Page column 20

42
[ 95658-81-4 ]
[ 1780-42-3 ]
[ 1006300-37-3 ]

Yield	Reaction Conditions	Operation in experiment
88%		At O0C, NaH (60%, 125 mg, 3.06 mmol, 1.0 eq.) was added to 3-hydroxy-5-methyl- benzonitrile (408 mg, 3.06 mmol) in 10 ?iL of DMF solution. The reaction mixture was stirred at 0 0C for 5 minutes. 2,4,6-Trichloro-5-isopropyl-pyrimidine (691 mg, 3.06 mmol) was then added. The reaction mixture was stirred at 0 0C for 30 minutes. Ethyl acetate was added to the reaction mixture, which was then washed with brine. The organic layer was concentrated and purified (silica gel, 0-50% EtOAc/hexane) to give a white solid (868 mg, 88%). LC-MS shows 322.1 (M+l). 1H NMR (300 MHz, CDCk): delta 7.41 (s, 1 H), 7.26 (s, 1 H), 7.19 (s, 1 H), 3.60 (m, 1 H), 2.42 (s, 3 H), 1.42 (d, 6 H).

Reference： [1]Patent: WO2009/5674,2009,A2 .Location in patent: Page/Page column 424
[2]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1589 - 1592

43
[ 67-56-1 ]
[ 124-41-4 ]
[ 1780-42-3 ]
[ 96606-04-1 ]

Yield	Reaction Conditions	Operation in experiment
66 - 90%	at 0 - 20℃; for 18h;Product distribution / selectivity;	Step 4 To a stirred, anhydrous methanol (600 mL) at room temperature, was added sodium metal pieces (24.7 g, 1.074 M) during 1 hr. After completion of the reaction, the solution was cooled in an ice bath and <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong> (121.08 g, 0.537 M) was added portion-wise (over 20-25 min.). After 1 hr., the ice bath was removed and the mixture was stirred at room temperature overnight. The mixture was evaporated in vacuo and the residue was dissolved in ether, washed with water, dried with MgSO4, filtered, and evaporated in vacuo. The residue was purified by silica gel column chromatography (eluent: 3:97 ether/hexane) to afford 105 g (90%) of 6-chloro-2,4-dimethoxy-5-isopropylpyrimidine (4) as a colorless oil. m.p. 23-24 C.; 1H NMR (200 MHz, CDCl3) delta1.23 (6H, d, J=7.1 Hz), 3.39 (1H, m), 3.94 (3H, s), 3.97 (3H, s); 13C NMR (50 MHz, CDCl3) delta19.61, 27.30, 54.19, 54.83, 117.33, 158.59, 161.69, 170.05; m/z(EI) 216(M+) 6-Chloro-2,4-dimethoxy-5-isopropylpyrimidine; To a stirred solution of 2,4,6-trichloropyrimidine (4.24 kg, 18.80 mol) in methanol (40 L), sodium methoxide was added portion-wise (2.11 kg 39.06 mol) at 0-10 C. The reaction mixture was stirred at room temperature for 18 hours. The mixture was evaporated in vacuo and the residue was dissolved in n-hexane (20 L). The hexane solution was washed with water (10 L), dried with MgSO4 (1 kg) and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: ethyl acetate/hexane, 1:15) to give a pale brown oil. (2.72 kg, 12.55 mol, 66% yield)1H NMR (300 MHz, CDCl3) delta 1.23 (6H, d, J=7.1 Hz), 3.39 (1H, m), 3.94 (3H, s), 3.97 (3H, s); m/z (EI) 216(M+)

Reference： [1]Patent: US2009/163712,2009,A1 .Location in patent: Page/Page column 13-14; 18

44
[ 1780-42-3 ]
[ 1310053-31-6 ]

Reference： [1]Molecules,2011,vol. 16,p. 4764 - 4774

45
[ 1780-42-3 ]
[ 1310053-32-7 ]

Reference： [1]Molecules,2011,vol. 16,p. 4764 - 4774

46
[ 1780-42-3 ]
[ 1310053-35-0 ]

Reference： [1]Molecules,2011,vol. 16,p. 4764 - 4774

47
[ 1780-42-3 ]
[ 96796-80-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water; for 0.5h;Heating;	The title compound (C7H9ClN2O2) was prepared via the reactionof 5-isopropylbarbituric acid with phosphorus oxychloride andN,N-dimethylaniline to yield the <strong>[1780-42-3]5-isopropyl-2,4,6-trichloropyrimidine</strong>, which was selectively hydrolyzed by heatingin aqueous sodium hydroxide for 30 min to yield the target titlecompound in 74% overall yield [27]. In the title compound, theconformation is determined by intramolecular CeH/O andCeH/Cl hydrogen bonds. The isopropyl group is almost perpendicularto the pyrimidine ring with torsion angles of 70.8 and 56.3[30].

Reference： [1]Molecules,2011,vol. 16,p. 4764 - 4774
[2]Journal of Molecular Structure,2017,vol. 1127,p. 427 - 436

48
[ 1780-42-3 ]
[ 105-13-5 ]
2,4-dichloro-5-isopropyl-6-((4-methoxybenzyl)oxy)pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%		To a stirred solution of the material from the previous step (1 g, 4.43 mmol) inTHF (5.0 mL) was added (4-methoxyphenyl)methanol (0.306 g, 2.21 mmol), and the reactionmixture was cooled to-20C using a dry ice bath. After 5 min, NaH (0.177 g, 4.43 mmol,60% in mineral oil) was added and the reaction was allowed to stir and warm toRTovernight. The reaction mixture was diluted with EtOAc (100 mL) and washed with sat.NH4Cl (3 x 100 mL). The layers were separated, and the organic layer was washed with sat.NaCl (100 mL), dried over Na2S04, filtered and concentrated under reduced pressure. Theresidue was purified via silica gel chromatography (0-1 0% Et20 in hexanes to give theproduct (503 mg, 1.537 mmol, 69% yield) as a colorless crystalline solid.[0358][0359]MS (ES+) C1sH16ChN202: requires 326, poor ionization, not visible.1HNMR (DMSO-d6) o: 7.43 (d, J= 8.7, 2H), 6.98 (d, J= 8.3, 2H), 5.39 (s, 2H),3.77 (s, 3H), 3.38-3.33 (m, lH), 1.20 (d, J = 6.8, 6H).

Reference： [1]Patent: WO2018/213777,2018,A1 .Location in patent: Paragraph 0357; 0358; 0359

49
[ 1780-42-3 ]
2-chloro-5-isopropyl-4-((4-methoxybenzyl)oxy)-6-(pyridin-3-yloxy)pyrimidine [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

50
[ 1780-42-3 ]
C₁₅H₁₅N₅O₂*2C₂HF₃O₂ [ No CAS ]
C₁₃H₁₄N₆O*2C₂HF₃O₂ [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

51
[ 1780-42-3 ]
2-chloro-5-isopropyl-4-((4-methoxybenzyl)oxy)-6-(pyridin-3-ylmethoxy)pyrimidine [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

52
[ 1780-42-3 ]
C₁₆H₁₇N₅O₂*2C₂HF₃O₂ [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

53
[ 1780-42-3 ]
2-chloro-5-isopropyl-4-((4-methoxybenzyl)oxy)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidine [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

54
[ 1780-42-3 ]
5-(5-isopropyl-4-((4-methoxybenzyl)oxy)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl)thiazole [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

55
[ 1780-42-3 ]
5-isopropyl-6-(1-methyl-1H-pyrazol-4-yl)-2-(thiazol-5-yl)pyrimidin-4-ol [ No CAS ]

Reference： [1]Patent: WO2018/213777,2018,A1

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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H200	Unstable explosive
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Health hazards
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H332	Harmful if inhaled
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
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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. 1780-42-3 ] {[proInfo.proName]}

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[ 1780-42-3 ] Synthesis Path-Downstream 1~55

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Chlorides

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Pyrimidines

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[ 1780-42-3 ]

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[ 1780-42-3 ]