4-chloro-2-methyl-6-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 85237
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: n1c(nc(c(c1SC)C#N)Cl)C
• Canonical SMILES: CSc1nc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C7H6ClN3S/c1-4-10-6(8)5(3-9)7(11-4)12-2/h1-2H3
• InChIKey: FCAZUZBAZMYJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-2-methyl-6-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-5-cyano-2-methyl-6-(methylthio)pyrimidine 98%

Database IDs

• CAS Number: 112969-42-3
• MDL Number: MFCD00067846
• PubChem SID: 162072353
• PubChem CID: 2735723

CALCULATED PROPERTIES

• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5498843
• LogD (pH = 7.4): 2.5498848
• Log P: 2.5498848
• Molar Refractivity: 52.0068 cm^3
• Polarizability: 19.046444 Å^3

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Irritant