2-(propylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 307943
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(ncc(cn1)C=O)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)C=O
• InChI: InChI=1S/C8H11N3O/c1-2-3-9-8-10-4-7(6-12)5-11-8/h4-6H,2-3H2,1H3,(H,9,10,11)
• InChIKey: CDTAUWPTFJUTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959238-95-0
• MDL Number: MFCD09864451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7929589
• LogD (pH = 7.4): 0.7931301
• Log P: 0.7931323
• Molar Refractivity: 48.7187 cm^3
• Polarizability: 17.114267 Å^3
• Polar Surface Area: 54.88 Å^2