ethyl 6-methyl-2-phenylpyrimidine-4-carboxylate

• ChemBase ID: 259719
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(nc(C(=O)OCC)cc(n1)C)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N2O2/c1-3-18-14(17)12-9-10(2)15-13(16-12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: PMVOHNGNWKPBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-phenylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-methyl-2-phenylpyrimidine-4-carboxylate
• Synonyms: ethyl 6-methyl-2-phenylpyrimidine-4-carboxylate

Database IDs

• MDL Number: MFCD12197021
• PubChem SID: 164315629
• PubChem CID: 40176582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9911373
• LogD (pH = 7.4): 2.9911563
• Log P: 2.9911566
• Molar Refractivity: 79.1268 cm^3
• Polarizability: 26.849585 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%