4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 48598
• Molecular Formular: C8H13ClN6
• Molecular Mass: 228.68202
• Monoisotopic Mass: 228.08902213
• SMILES: c1(nc(nc(n1)Cl)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C8H13ClN6/c1-14-2-4-15(5-3-14)8-12-6(9)11-7(10)13-8/h2-5H2,1H3,(H2,10,11,12,13)
• InChIKey: UHEDQSRQDTVBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD13561894
• PubChem SID: 162053361
• PubChem CID: 53410096

CALCULATED PROPERTIES

• Acid pKa: 15.517614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30049846
• LogD (pH = 7.4): 1.0906377
• Log P: 1.2480919
• Molar Refractivity: 63.0913 cm^3
• Polarizability: 22.013071 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false