ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 8679
• Molecular Formular: C8H8F3N3O2
• Molecular Mass: 235.1632296
• Monoisotopic Mass: 235.05686117
• SMILES: c1nc(nc(c1C(=O)OCC)C(F)(F)F)N
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
• InChIKey: OUACXMUEZBQRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate; ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 149771-09-5
• MDL Number: MFCD00052070
• PubChem SID: 160971986
• PubChem CID: 2737153

CALCULATED PROPERTIES

• Acid pKa: 15.089525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5235649
• LogD (pH = 7.4): 1.5235791
• Log P: 1.5235792
• Molar Refractivity: 49.7443 cm^3
• Polarizability: 17.470516 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%