4-chloro-6-(methylsulfanyl)-2-phenylpyrimidine-5-carbonitrile

• ChemBase ID: 79274
• Molecular Formular: C12H8ClN3S
• Molecular Mass: 261.73002
• Monoisotopic Mass: 261.01274595
• SMILES: n1c(nc(c(c1SC)C#N)Cl)c1ccccc1
• Canonical SMILES: N#Cc1c(Cl)nc(nc1SC)c1ccccc1
• InChI: InChI=1S/C12H8ClN3S/c1-17-12-9(7-14)10(13)15-11(16-12)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: FOQOFHGQPGHIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methylsulfanyl)-2-phenylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-(methylsulfanyl)-2-phenylpyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-6-(methylthio)-2-phenylpyrimidine-5-carbonitrile

Database IDs

• CAS Number: 118996-61-5
• MDL Number: MFCD00067847
• PubChem SID: 162044037
• PubChem CID: 735804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3932242
• LogD (pH = 7.4): 4.3932242
• Log P: 4.3932242
• Molar Refractivity: 82.7935 cm^3
• Polarizability: 27.507679 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant