2-(benzylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 307946
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(ncc(cn1)C=O)NCc1ccccc1
• Canonical SMILES: O=Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C12H11N3O/c16-9-11-7-14-12(15-8-11)13-6-10-4-2-1-3-5-10/h1-5,7-9H,6H2,(H,13,14,15)
• InChIKey: LYCVAJMGIHAWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(benzylamino)pyrimidine-5-carbaldehyde
• Synonyms: 2-(benzylamino)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 946778-44-5
• MDL Number: MFCD09864454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6381199
• LogD (pH = 7.4): 1.638273
• Log P: 1.638275
• Molar Refractivity: 64.0587 cm^3
• Polarizability: 23.007301 Å^3
• Polar Surface Area: 54.88 Å^2