2-methyl-4-(piperazin-1-yl)pyrimidine

• ChemBase ID: 803869
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1c(nc(nc1)C)N1CCNCC1
• Canonical SMILES: Cc1nccc(n1)N1CCNCC1
• InChI: InChI=1S/C9H14N4/c1-8-11-3-2-9(12-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
• InChIKey: WYEQVNKICBCRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-(piperazin-1-yl)pyrimidine
• Synonyms: 2-METHYL-4-(1-PIPERAZINYL)-PYRIMIDINE

Database IDs

• CAS Number: 131816-67-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0067534
• LogD (pH = 7.4): -0.6091775
• Log P: 0.80288804
• Molar Refractivity: 52.8442 cm^3
• Polarizability: 19.60112 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%