4-amino-2-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 84511
• Molecular Formular: C11H7Cl2N5S
• Molecular Mass: 312.17778
• Monoisotopic Mass: 310.97992161
• SMILES: n1c(nc(c(c1SC)C#N)N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: N#Cc1c(N)nc(nc1SC)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H7Cl2N5S/c1-19-11-6(4-14)9(15)17-10(18-11)5-2-7(12)16-8(13)3-5/h2-3H,1H3,(H2,15,17,18)
• InChIKey: AKAJLMYSQAAWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(2,6-dichloro-4-pyridyl)-6-(methylthio)pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00113372
• PubChem SID: 162071627
• PubChem CID: 2782157

CALCULATED PROPERTIES

• Acid pKa: 18.091204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.862531
• LogD (pH = 7.4): 3.862705
• Log P: 3.8627071
• Molar Refractivity: 91.5166 cm^3
• Polarizability: 29.730152 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true