2-(piperazin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 803585
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: c1(cnc(nc1)N1CCNCC1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C9H12N4O/c14-7-8-5-11-9(12-6-8)13-3-1-10-2-4-13/h5-7,10H,1-4H2
• InChIKey: VLSMIYJLGRKJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(piperazin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(PIPERAZIN-1-YL)PYRIMIDINE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8321943
• LogD (pH = 7.4): -1.1791918
• Log P: 0.013139323
• Molar Refractivity: 54.4363 cm^3
• Polarizability: 19.759003 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%