5-(3-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 814513
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1(cncnc1)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1cncnc1
• InChI: InChI=1S/C9H14N4/c1-8-6-13(3-2-12-8)9-4-10-7-11-5-9/h4-5,7-8,12H,2-3,6H2,1H3
• InChIKey: MLODHOOXKWLUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-(3-methylpiperazin-1-yl)pyrimidine
• Synonyms: 5-(3-methylpiperazin-1-yl)pyrimidine

Database IDs

• CAS Number: 1196154-53-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.96087
• LogD (pH = 7.4): -1.4358966
• Log P: 0.038425982
• Molar Refractivity: 52.3251 cm^3
• Polarizability: 19.682219 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%