ethyl 4,6-dimethylpyrimidine-5-carboxylate

• ChemBase ID: 90059
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1cnc(c(c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)ncnc1C
• InChI: InChI=1S/C9H12N2O2/c1-4-13-9(12)8-6(2)10-5-11-7(8)3/h5H,4H2,1-3H3
• InChIKey: GZTLMQODJCSFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dimethylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4,6-dimethylpyrimidine-5-carboxylate
• Synonyms: Ethyl 4,6-dimethylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 305794-79-0
• MDL Number: MFCD08059562
• PubChem SID: 162076914
• PubChem CID: 20619427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6726211
• LogD (pH = 7.4): 0.67275894
• Log P: 0.6727607
• Molar Refractivity: 48.6792 cm^3
• Polarizability: 18.35948 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%