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

• ChemBase ID: 814511
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1cnc(nc1)N1C(CNCC1)C
• Canonical SMILES: CC1CNCCN1c1ncccn1
• InChI: InChI=1S/C9H14N4/c1-8-7-10-5-6-13(8)9-11-3-2-4-12-9/h2-4,8,10H,5-7H2,1H3
• InChIKey: IDWXNTFOHMAFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-methylpiperazin-1-yl)pyrimidine
• Synonyms: 2-(2-methylpiperazin-1-yl)pyrimidine

Database IDs

• CAS Number: 21279-56-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2637653
• LogD (pH = 7.4): -0.717739
• Log P: 0.717212
• Molar Refractivity: 52.2711 cm^3
• Polarizability: 19.681627 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%