2-ethyl-4-methyl-6-(piperazin-1-yl)pyrimidine

• ChemBase ID: 17850
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c1(N2CCNCC2)nc(nc(c1)C)CC
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCNCC1
• InChI: InChI=1S/C11H18N4/c1-3-10-13-9(2)8-11(14-10)15-6-4-12-5-7-15/h8,12H,3-7H2,1-2H3
• InChIKey: JWSBILVBQJUNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-6-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-ethyl-4-methyl-6-(piperazin-1-yl)pyrimidine
• Synonyms: 2-Ethyl-4-methyl-6-piperazin-1-yl-pyrimidine

Database IDs

• CAS Number: 883540-07-6
• MDL Number: MFCD07400492
• PubChem SID: 160981157
• PubChem CID: 6496860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.62739
• LogD (pH = 7.4): 0.17353442
• Log P: 1.6525859
• Molar Refractivity: 62.0626 cm^3
• Polarizability: 23.205322 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false