6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 310559
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: c1(nc(nc(n1)Cl)N)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1nc(N)nc(n1)Cl
• InChI: InChI=1S/C10H10ClN5/c1-6-2-4-7(5-3-6)13-10-15-8(11)14-9(12)16-10/h2-5H,1H3,(H3,12,13,14,15,16)
• InChIKey: DWEJXROSWIHNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-chloro-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 38862-31-6
• MDL Number: MFCD00447780

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2460046
• LogD (pH = 7.4): 3.246271
• Log P: 3.2462757
• Molar Refractivity: 66.14 cm^3
• Polarizability: 23.31739 Å^3
• Polar Surface Area: 76.72 Å^2