ethyl 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 42193
• Molecular Formular: C13H10F3N3O2
• Molecular Mass: 297.2326096
• Monoisotopic Mass: 297.07251124
• SMILES: c1cnc(cc1)c1ncc(c(n1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H10F3N3O2/c1-2-21-12(20)8-7-18-11(9-5-3-4-6-17-9)19-10(8)13(14,15)16/h3-7H,2H2,1H3
• InChIKey: PLFLYSSWKISNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 2-(2-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 866132-66-3
• MDL Number: MFCD05668813
• PubChem SID: 162046956
• PubChem CID: 1485584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2220678
• LogD (pH = 7.4): 3.222098
• Log P: 3.2220986
• Molar Refractivity: 77.9801 cm^3
• Polarizability: 25.401365 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%