(2-chloro-6-methylpyrimidin-4-yl)[(4-methylphenyl)sulfanyl]methanone

• ChemBase ID: 86706
• Molecular Formular: C13H11ClN2OS
• Molecular Mass: 278.75724
• Monoisotopic Mass: 278.02806166
• SMILES: n1c(cc(nc1Cl)C)C(=O)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H11ClN2OS/c1-8-3-5-10(6-4-8)18-12(17)11-7-9(2)15-13(14)16-11/h3-7H,1-2H3
• InChIKey: PCJWILMBKUMLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-methylpyrimidin-4-yl)[(4-methylphenyl)sulfanyl]methanone
• IUPAC Traditional name: (2-chloro-6-methylpyrimidin-4-yl)[(4-methylphenyl)sulfanyl]methanone
• Synonyms: 4-methylphenyl 2-chloro-6-methylpyrimidine-4-carbothioate

Database IDs

• MDL Number: MFCD00205186
• PubChem SID: 162073822
• PubChem CID: 2799958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9249175
• LogD (pH = 7.4): 3.9249177
• Log P: 3.9249177
• Molar Refractivity: 75.7278 cm^3
• Polarizability: 28.631882 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true