6-chloro-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 80199
• Molecular Formular: C6H7ClN2OS
• Molecular Mass: 190.65058
• Monoisotopic Mass: 189.99676153
• SMILES: n1c(n(C)c(=O)cc1Cl)SC
• Canonical SMILES: CSc1nc(Cl)cc(=O)n1C
• InChI: InChI=1S/C6H7ClN2OS/c1-9-5(10)3-4(7)8-6(9)11-2/h3H,1-2H3
• InChIKey: XRWGAJTXSJEBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-chloro-3-methyl-2-(methylsulfanyl)pyrimidin-4-one
• Synonyms: 6-chloro-3-methyl-2-(methylthio)-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00666950
• PubChem SID: 162067319
• PubChem CID: 337503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.757824
• LogD (pH = 7.4): 1.757824
• Log P: 1.757824
• Molar Refractivity: 57.0159 cm^3
• Polarizability: 17.757807 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true