4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase ID: 682674
• Molecular Formular: C16H17F4N5
• Molecular Mass: 355.3332928
• Monoisotopic Mass: 355.14200845
• SMILES: n1c(cc(nc1N)c1cc(C(F)(F)F)cc(c1)F)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F4N5/c1-24-2-4-25(5-3-24)14-9-13(22-15(21)23-14)10-6-11(16(18,19)20)8-12(17)7-10/h6-9H,2-5H2,1H3,(H2,21,22,23)
• InChIKey: BLIIHUSLYNPJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• Synonyms: 4-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.723543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5931275
• LogD (pH = 7.4): 3.0712023
• Log P: 3.5028427
• Molar Refractivity: 89.1152 cm^3
• Polarizability: 32.51372 Å^3
• Polar Surface Area: 58.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.27
• Polar Surface Area: 58.28 Å^2