2-(phenylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

• ChemBase ID: 548784
• Molecular Formular: C13H11F3N4O
• Molecular Mass: 296.2478496
• Monoisotopic Mass: 296.08849565
• SMILES: c1(ncc(C(=O)NCC(F)(F)F)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C13H11F3N4O/c14-13(15,16)8-19-11(21)9-6-17-12(18-7-9)20-10-4-2-1-3-5-10/h1-7H,8H2,(H,19,21)(H,17,18,20)
• InChIKey: HACRKEAURHDZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(2,2,2-trifluoroethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.731736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1978545
• LogD (pH = 7.4): 2.1978579
• Log P: 2.1978598
• Molar Refractivity: 70.5797 cm^3
• Polarizability: 25.18754 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -2.95
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5