4-amino-2-(3-chloro-4-methoxyphenyl)pyrimidine-5-carbonitrile

• ChemBase ID: 351400
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: n1c(ncc(c1N)C#N)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C12H9ClN4O/c1-18-10-3-2-7(4-9(10)13)12-16-6-8(5-14)11(15)17-12/h2-4,6H,1H3,(H2,15,16,17)
• InChIKey: NLJGSVJJYIRSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(3-chloro-4-methoxyphenyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(3-chloro-4-methoxyphenyl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(3-chloro-4-methoxyphenyl)pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.346962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4652445
• LogD (pH = 7.4): 2.465439
• Log P: 2.4654417
• Molar Refractivity: 80.1369 cm^3
• Polarizability: 26.204903 Å^3
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.42
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 2