2-methyl-4-(piperazin-1-yl)-6-propylpyrimidine

• ChemBase ID: 34522
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c1(nc(nc(c1)N1CCNCC1)C)CCC
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCNCC1
• InChI: InChI=1S/C12H20N4/c1-3-4-11-9-12(15-10(2)14-11)16-7-5-13-6-8-16/h9,13H,3-8H2,1-2H3
• InChIKey: YHLFCBMBUPJHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperazin-1-yl)-6-propylpyrimidine
• IUPAC Traditional name: 2-methyl-4-(piperazin-1-yl)-6-propylpyrimidine
• Synonyms: 2-Methyl-4-piperazin-1-yl-6-propylpyrimidine

Database IDs

• MDL Number: MFCD07365292
• PubChem SID: 160997829
• PubChem CID: 4778292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1782937
• LogD (pH = 7.4): 0.59974885
• Log P: 2.072825
• Molar Refractivity: 66.6636 cm^3
• Polarizability: 25.047388 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false