methyl 4-methylpyrimidine-2-carboxylate

• ChemBase ID: 287601
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: COC(=O)c1nc(C)ccn1
• Canonical SMILES: COC(=O)c1nccc(n1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-3-4-8-6(9-5)7(10)11-2/h3-4H,1-2H3
• InChIKey: NGTKRRHHGSAUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 4-methylpyrimidine-2-carboxylate
• Synonyms: Methyl 4-methylpyrimidine-2-carboxylate

Database IDs

• CAS Number: 317334-58-0
• PubChem SID: 180673132
• PubChem CID: 45082032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.59730303
• LogD (pH = 7.4): 0.5973051
• Log P: 0.5973051
• Molar Refractivity: 39.0 cm^3
• Polarizability: 14.784409 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%