N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 352557
• Molecular Formular: C15H15F3N4O2
• Molecular Mass: 340.3004096
• Monoisotopic Mass: 340.1147104
• SMILES: C(c1ccc(cc1)C(CNC(=O)c1cnc(nc1)NC)O)(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C15H15F3N4O2/c1-19-14-21-6-10(7-22-14)13(24)20-8-12(23)9-2-4-11(5-3-9)15(16,17)18/h2-7,12,23H,8H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: OXRUAHHDXHWVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538433
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.247506
• LogD (pH = 7.4): 1.2476012
• Log P: 1.2476026
• Molar Refractivity: 83.386 cm^3
• Polarizability: 29.48843 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -2.19
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6