pyrimidine-2,4-dicarbaldehyde

• ChemBase ID: 803671
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: c1c(nc(nc1)C=O)C=O
• Canonical SMILES: O=Cc1ccnc(n1)C=O
• InChI: InChI=1S/C6H4N2O2/c9-3-5-1-2-7-6(4-10)8-5/h1-4H
• InChIKey: LFAGVSSDTLRQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4-dicarbaldehyde
• IUPAC Traditional name: pyrimidine-2,4-dicarbaldehyde
• Synonyms: PYRIMIDINE-2,4-DICARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3184075
• LogD (pH = 7.4): 1.3184078
• Log P: 1.3184078
• Molar Refractivity: 35.1528 cm^3
• Polarizability: 12.42289 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%