N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 530123
• Molecular Formular: C12H11ClFN3
• Molecular Mass: 251.6872432
• Monoisotopic Mass: 251.06255327
• SMILES: c1(CNc2nc(ccn2)C)c(F)cccc1Cl
• Canonical SMILES: Cc1ccnc(n1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C12H11ClFN3/c1-8-5-6-15-12(17-8)16-7-9-10(13)3-2-4-11(9)14/h2-6H,7H2,1H3,(H,15,16,17)
• InChIKey: XFABISWMMMPVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpyrimidin-2-amine
• Synonyms: N-(2-chloro-6-fluorobenzyl)-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7788084
• LogD (pH = 7.4): 2.803564
• Log P: 2.8038895
• Molar Refractivity: 67.0874 cm^3
• Polarizability: 24.449148 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -3.31
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3