2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 95736
• Molecular Formular: C12H7ClF3N3O
• Molecular Mass: 301.6516896
• Monoisotopic Mass: 301.0229742
• SMILES: n1c(c(cnc1Cl)C(=O)Nc1ccccc1)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H7ClF3N3O/c13-11-17-6-8(9(19-11)12(14,15)16)10(20)18-7-4-2-1-3-5-7/h1-6H,(H,18,20)
• InChIKey: JLOWJSCEKDRUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-chloro-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: N5-phenyl-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

Database IDs

• MDL Number: MFCD00816498
• PubChem SID: 162082385
• PubChem CID: 2780311

CALCULATED PROPERTIES

• Acid pKa: 10.690365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3138669
• LogD (pH = 7.4): 3.313658
• Log P: 3.3138695
• Molar Refractivity: 69.3561 cm^3
• Polarizability: 24.471329 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true