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

• ChemBase ID: 29828
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: c1(nc(c(cn1)C(=O)OCC)C)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-3-16-7(15)6-4-13-8(9(10,11)12)14-5(6)2/h4H,3H2,1-2H3
• InChIKey: LYEKBQSEKSEXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306960-67-8
• MDL Number: MFCD07367386
• PubChem SID: 160993135
• PubChem CID: 10609709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.225413
• LogD (pH = 7.4): 2.225413
• Log P: 2.225413
• Molar Refractivity: 49.7223 cm^3
• Polarizability: 18.001675 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%