N-[2-amino-6-(4-fluorophenyl)pyrimidin-4-yl]-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 95711
• Molecular Formular: C13H8Cl3FN4O
• Molecular Mass: 361.5862232
• Monoisotopic Mass: 359.97477216
• SMILES: n1c(cc(nc1N)c1ccc(cc1)F)NC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Nc1nc(NC(=O)C(=C(Cl)Cl)Cl)cc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C13H8Cl3FN4O/c14-10(11(15)16)12(22)20-9-5-8(19-13(18)21-9)6-1-3-7(17)4-2-6/h1-5H,(H3,18,19,20,21,22)
• InChIKey: BLWRXKSTKKJWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-6-(4-fluorophenyl)pyrimidin-4-yl]-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-[2-amino-6-(4-fluorophenyl)pyrimidin-4-yl]-2,3,3-trichloroprop-2-enamide
• Synonyms: N1-[2-amino-6-(4-fluorophenyl)pyrimidin-4-yl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00109254
• PubChem SID: 162082360
• PubChem CID: 2780273

CALCULATED PROPERTIES

• Acid pKa: 11.363103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7980568
• LogD (pH = 7.4): 3.8069544
• Log P: 3.8071148
• Molar Refractivity: 97.3644 cm^3
• Polarizability: 32.464844 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true