6-chloro-2-N-cyclohexyl-2-N-methyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 48604
• Molecular Formular: C10H16ClN5
• Molecular Mass: 241.72054
• Monoisotopic Mass: 241.10942322
• SMILES: c1(nc(nc(n1)Cl)N)N(C1CCCCC1)C
• Canonical SMILES: Nc1nc(Cl)nc(n1)N(C1CCCCC1)C
• InChI: InChI=1S/C10H16ClN5/c1-16(7-5-3-2-4-6-7)10-14-8(11)13-9(12)15-10/h7H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: FJEVNOXMIYMDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-cyclohexyl-2-N-methyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-cyclohexyl-2-N-methyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-Amino-6-chloro-1,3,5-triazin-2-yl)-N-cyclohexyl-N-methylamine

Database IDs

• MDL Number: MFCD13561899
• PubChem SID: 162053367
• PubChem CID: 53410712

CALCULATED PROPERTIES

• Acid pKa: 15.520845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1979427
• LogD (pH = 7.4): 3.200214
• Log P: 3.2002428
• Molar Refractivity: 68.0554 cm^3
• Polarizability: 24.139278 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false