methyl 2,4-dimethoxypyrimidine-5-carboxylate

• ChemBase ID: 54967
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(nc(c(cn1)C(=O)OC)OC)OC
• Canonical SMILES: COc1ncc(c(n1)OC)C(=O)OC
• InChI: InChI=1S/C8H10N2O4/c1-12-6-5(7(11)13-2)4-9-8(10-6)14-3/h4H,1-3H3
• InChIKey: HDQHTPWKNFCTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethoxypyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2,4-dimethoxypyrimidine-5-carboxylate
• Synonyms: Methyl 2,4-dimethoxypyrimidine-5-carboxylate; 2,4-Dimethoxy-5-(methoxycarbonyl)pyrimidine

Database IDs

• CAS Number: 15400-58-5
• MDL Number: MFCD11617311
• PubChem SID: 162059730
• PubChem CID: 15050416

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0111067
• LogD (pH = 7.4): 1.0111134
• Log P: 1.0111134
• Molar Refractivity: 47.9335 cm^3
• Polarizability: 18.150925 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%