4,6-dimethoxypyrimidine-5-carbaldehyde

• ChemBase ID: 258392
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(ncnc1OC)OC)C=O
• Canonical SMILES: COc1ncnc(c1C=O)OC
• InChI: InChI=1S/C7H8N2O3/c1-11-6-5(3-10)7(12-2)9-4-8-6/h3-4H,1-2H3
• InChIKey: WQGFZQFGVYDFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4,6-dimethoxypyrimidine-5-carbaldehyde
• Synonyms: 4,6-dimethoxypyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD01912557
• PubChem SID: 164314302
• PubChem CID: 4436645

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6357282
• LogD (pH = 7.4): 0.6358093
• Log P: 0.6358103
• Molar Refractivity: 42.8597 cm^3
• Polarizability: 15.579228 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%