Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
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![Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI) structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/a533ffdfcb014fef895501658afff12e.png "Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)")
Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
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CAS No:
496863-48-0
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Formula:
C7H8N2OS
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Chemical Name:
Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
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Synonyms:
Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI);1-[2-(Methylthio)-4-pyrimidinyl]ethanone;1-(2-(Methylthio)pyrimidin-4-yl)ethanone;1-[2-(Methylsulfanyl)-4-pyrimidinyl]-1-ethanone;4-Acetyl-2-methylthiopyrimidine;1-(2-Methylsulfanyl-pyriMidin-4-yl)-ethanone;1-[2-(Methylsulfanyl)pyriMidin-4-yl]ethan-1-one;1-[2-(Methylsulfanyl)pyriMidin-4-yl]-1-ethanone
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CAS No:
Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI) Basic Attributes
168.21622
168.035736
DTXSID10470134
2933599090
Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI) Use and Manufacturing
1) 4-Acetyl-2-methylthiopyrimidine A mixture of 3, 3-dimethylbutan-2-one (25.15 g) and N, N-dimethylformamide dimethylacetal (126 mL) was stirred at an external temperature of 100°C for 48 hours. After air cooling, the low boiling point components generated during the reaction were evaporated under reduced pressure, and methanol (400 mL), thiourea (28.92 g) and sodium methoxide (15.39 g) were added to the residue thus obtained. The mixture was heated to reflux for 118 hours. After air cooling, sodium methoxide (10.26 g) was added to the reaction solution, methyl iodide (17.8 mL) was added dropwise to the mixture over 5 minutes under ice cooling, and the mixture was stirred for 5 hours. Water and ethyl acetate were added to a residue obtained by evaporating the reaction solvent under reduced pressure, and the mixture was partitioned. The organic layer was washed with water and saturated saline, and then dried over anhydrous sodium sulfate. After separation by filtration, the solvent was evaporated under reduced pressure, and an aqueous 3 N hydrochloric acid solution (400 mL) was added to the residue thus obtained and stirred for 15 hours at room temperature. Ethyl acetate was added to the reaction solution and the mixture was partitioned, and the organic layer was dried over anhydrous sodium sulfate. After separation by filtration, a residue obtained by evaporating the solvent under reduced pressure was purified by silica gel column chromatography (ethyl acetate-hexane), to obtain 4-acetyl-2-methylthiopyrimidine (26.34 g, 82percent) as a solid.
Computed Properties
Molecular Weight:168.22
XLogP3:1.1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:168.03573406
Monoisotopic Mass:168.03573406
Topological Polar Surface Area:68.2
Heavy Atom Count:11
Complexity:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
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