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

• ChemBase ID: 86811
• Molecular Formular: C13H11ClN4S
• Molecular Mass: 290.77124
• Monoisotopic Mass: 290.03929505
• SMILES: n1c(c(c(nc1SC)Cl)C#N)Nc1ccc(cc1)C
• Canonical SMILES: N#Cc1c(Nc2ccc(cc2)C)nc(nc1Cl)SC
• InChI: InChI=1S/C13H11ClN4S/c1-8-3-5-9(6-4-8)16-12-10(7-15)11(14)17-13(18-12)19-2/h3-6H,1-2H3,(H,16,17,18)
• InChIKey: HMLHYJAGBSELHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[(4-methylphenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-[(4-methylphenyl)amino]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-2-(methylthio)-6-(4-toluidino)pyrimidine-5-carbonitrile; 4-Chloro-2-(methylthio)-6-(4-methylphenylamino)pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00277640
• PubChem SID: 162073927
• PubChem CID: 2800345

CALCULATED PROPERTIES

• Acid pKa: 14.251471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5848613
• LogD (pH = 7.4): 4.5848613
• Log P: 4.5848613
• Molar Refractivity: 80.8558 cm^3
• Polarizability: 29.748796 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful