4-chloro-6-[(4-chlorophenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 86810
• Molecular Formular: C12H8Cl2N4S
• Molecular Mass: 311.18972
• Monoisotopic Mass: 309.98467264
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1ccc(cc1)Cl
• Canonical SMILES: N#Cc1c(Nc2ccc(cc2)Cl)nc(nc1Cl)SC
• InChI: InChI=1S/C12H8Cl2N4S/c1-19-12-17-10(14)9(6-15)11(18-12)16-8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17,18)
• InChIKey: NJFXQCSEZWZQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[(4-chlorophenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-[(4-chlorophenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-chloro-6-(4-chloroanilino)-2-(methylthio)pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00277639
• PubChem SID: 162073926
• PubChem CID: 2800341

CALCULATED PROPERTIES

• Acid pKa: 13.646465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6754847
• LogD (pH = 7.4): 4.675484
• Log P: 4.6754847
• Molar Refractivity: 80.6194 cm^3
• Polarizability: 29.884829 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true