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

• ChemBase ID: 86809
• Molecular Formular: C12H9ClN4S
• Molecular Mass: 276.74466
• Monoisotopic Mass: 276.02364499
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1ccccc1
• Canonical SMILES: N#Cc1c(Nc2ccccc2)nc(nc1Cl)SC
• InChI: InChI=1S/C12H9ClN4S/c1-18-12-16-10(13)9(7-14)11(17-12)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16,17)
• InChIKey: HGKHYIDJADDPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-6-(phenylamino)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-6-(phenylamino)pyrimidine-5-carbonitrile
• Synonyms: 4-anilino-6-chloro-2-(methylthio)pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00194926
• PubChem SID: 162073925
• PubChem CID: 3576512

CALCULATED PROPERTIES

• Acid pKa: 13.899756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0714397
• LogD (pH = 7.4): 4.0714397
• Log P: 4.0714397
• Molar Refractivity: 75.8146 cm^3
• Polarizability: 27.98843 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true