methyl 2,6-dimethoxypyrimidine-4-carboxylate

• ChemBase ID: 61553
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1c(nc(cc1OC)C(=O)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)OC
• InChI: InChI=1S/C8H10N2O4/c1-12-6-4-5(7(11)13-2)9-8(10-6)14-3/h4H,1-3H3
• InChIKey: YAJNNHOWKMREOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dimethoxypyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dimethoxypyrimidine-4-carboxylate
• Synonyms: 2,6-Dimethoxypyrimidine-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 55878-45-0
• MDL Number: MFCD01568106
• PubChem SID: 162027294
• PubChem CID: 330001

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1969632
• LogD (pH = 7.4): 1.1969638
• Log P: 1.1969638
• Molar Refractivity: 47.5615 cm^3
• Polarizability: 18.154623 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false