2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60871
• Molecular Formular: C11H13N5
• Molecular Mass: 215.25442
• Monoisotopic Mass: 215.11709544
• SMILES: n1c(ncnc1N)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1ncnc(n1)N
• InChI: InChI=1S/C11H13N5/c1-7-3-4-9(8(2)5-7)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
• InChIKey: NWQDRQLOBHQIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(2,4-Dimethylphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD08361949
• PubChem SID: 162026612
• PubChem CID: 12256113

CALCULATED PROPERTIES

• Acid pKa: 13.451055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8068378
• LogD (pH = 7.4): 2.8505588
• Log P: 2.8511467
• Molar Refractivity: 65.6826 cm^3
• Polarizability: 23.046917 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false