1-(pyrimidin-2-yl)-1H-imidazole-4-carbaldehyde

• ChemBase ID: 78881
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: n1(c2ncccn2)cc(nc1)C=O
• Canonical SMILES: O=Cc1ncn(c1)c1ncccn1
• InChI: InChI=1S/C8H6N4O/c13-5-7-4-12(6-11-7)8-9-2-1-3-10-8/h1-6H
• InChIKey: LCRBOCRJBFMASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 1-(pyrimidin-2-yl)imidazole-4-carbaldehyde
• Synonyms: 1-(Pyrimidin-2-yl)-1H-imidazole-4-carboxaldehyde

Database IDs

• CAS Number: 433921-37-0
• MDL Number: MFCD08669924
• PubChem SID: 162043644
• PubChem CID: 22630884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22150664
• LogD (pH = 7.4): 0.24104474
• Log P: 0.2413
• Molar Refractivity: 56.8155 cm^3
• Polarizability: 16.904127 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true