ethyl 2-(3-methylphenyl)pyrimidine-5-carboxylate

• ChemBase ID: 61463
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(ncc(cn1)C(=O)OCC)c1cc(ccc1)C
• Canonical SMILES: CCOC(=O)c1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C14H14N2O2/c1-3-18-14(17)12-8-15-13(16-9-12)11-6-4-5-10(2)7-11/h4-9H,3H2,1-2H3
• InChIKey: JNPNGYQLLZTRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methylphenyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3-methylphenyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 2-m-tolylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09863220
• PubChem SID: 162027204
• PubChem CID: 24903641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3031213
• LogD (pH = 7.4): 3.3031225
• Log P: 3.3031225
• Molar Refractivity: 79.9485 cm^3
• Polarizability: 26.845148 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