N4-[(2-chloro-4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 710227
• Molecular Formular: C12H12ClFN4
• Molecular Mass: 266.7018832
• Monoisotopic Mass: 266.0734523
• SMILES: n1c(nc(cc1NCc1c(cc(cc1)F)Cl)C)N
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C12H12ClFN4/c1-7-4-11(18-12(15)17-7)16-6-8-2-3-9(14)5-10(8)13/h2-5H,6H2,1H3,(H3,15,16,17,18)
• InChIKey: DXSINRRGTSPNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-chloro-4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2-chloro-4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(2-chloro-4-fluorobenzyl)-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.040657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.712424
• LogD (pH = 7.4): 1.8009886
• Log P: 2.569421
• Molar Refractivity: 72.1013 cm^3
• Polarizability: 25.606426 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -3.12
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3