2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 309564
• Molecular Formular: C6H4F3N3O2
• Molecular Mass: 207.1100696
• Monoisotopic Mass: 207.02556104
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C6H4F3N3O2/c7-6(8,9)3-2(4(13)14)1-11-5(10)12-3/h1H,(H,13,14)(H2,10,11,12)
• InChIKey: MBDZXCJGXZAHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 149771-23-3
• MDL Number: MFCD04126131

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89227253
• LogD (pH = 7.4): -2.4466372
• Log P: 0.82087725
• Molar Refractivity: 40.2266 cm^3
• Polarizability: 13.75293 Å^3
• Polar Surface Area: 89.1 Å^2