4-(2-chlorophenyl)-6-methylpyrimidin-2-amine

• ChemBase ID: 592549
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: c1(nc(nc(c1)C)N)c1c(Cl)cccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C11H10ClN3/c1-7-6-10(15-11(13)14-7)8-4-2-3-5-9(8)12/h2-6H,1H3,(H2,13,14,15)
• InChIKey: KLSJYOYBWDVDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(2-chlorophenyl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(2-chlorophenyl)-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.75
• LOG S: -3.15
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 2.6280968
• LogD (pH = 7.4): 2.6675584
• Log P: 2.668086
• Molar Refractivity: 61.5292 cm^3
• Polarizability: 24.268469 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.677732
• H Acceptors: 3
• H Donor: 1