2,6-dimethylpyrimidine-4-carbaldehyde

• ChemBase ID: 803665
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1c(nc(nc1C)C)C=O
• Canonical SMILES: O=Cc1cc(C)nc(n1)C
• InChI: InChI=1S/C7H8N2O/c1-5-3-7(4-10)9-6(2)8-5/h3-4H,1-2H3
• InChIKey: DDNZMSHBGPIXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2,6-dimethylpyrimidine-4-carbaldehyde
• Synonyms: 2,6-DIMETHYLPYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 1074-39-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2374992
• LogD (pH = 7.4): 1.237655
• Log P: 1.2376571
• Molar Refractivity: 38.137 cm^3
• Polarizability: 13.980912 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%