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

• ChemBase ID: 48603
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: c1(nc(nc(n1)Cl)N)N(CCC)CCC
• Canonical SMILES: CCCN(c1nc(N)nc(n1)Cl)CCC
• InChI: InChI=1S/C9H16ClN5/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-6H2,1-2H3,(H2,11,12,13,14)
• InChIKey: UYJNQOWDEAEIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N~2~,N~2~-dipropyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD00447777
• PubChem SID: 162053366
• PubChem CID: 778758

CALCULATED PROPERTIES

• Acid pKa: 15.520864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1573322
• LogD (pH = 7.4): 3.159604
• Log P: 3.159633
• Molar Refractivity: 65.5864 cm^3
• Polarizability: 23.02304 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false