2-(3-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 803919
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1cnc(nc1)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1ncccn1
• InChI: InChI=1S/C9H14N4/c1-8-7-13(6-5-10-8)9-11-3-2-4-12-9/h2-4,8,10H,5-7H2,1H3
• InChIKey: NCORXGRXMXIUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(3-methylpiperazin-1-yl)pyrimidine
• Synonyms: 2-(3-METHYLPIPERAZIN-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 59215-34-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2421746
• LogD (pH = 7.4): -0.67372316
• Log P: 0.717212
• Molar Refractivity: 52.2711 cm^3
• Polarizability: 19.681692 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%