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

• ChemBase ID: 232624
• Molecular Formular: C12H17N5
• Molecular Mass: 231.29688
• Monoisotopic Mass: 231.14839557
• SMILES: C1(=NC(NC(=N1)N)(C)C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1=NC(NC(=N1)N)(C)C
• InChI: InChI=1S/C12H17N5/c1-8-4-6-9(7-5-8)14-11-15-10(13)16-12(2,3)17-11/h4-7H,1-3H3,(H4,13,14,15,16,17)
• InChIKey: YPGKBEFAUYJKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02323008
• PubChem SID: 164288534
• PubChem CID: 752509

CALCULATED PROPERTIES

• Acid pKa: 19.730404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30876952
• LogD (pH = 7.4): 0.44044182
• Log P: 1.7172049
• Molar Refractivity: 69.6158 cm^3
• Polarizability: 25.430094 Å^3
• Polar Surface Area: 74.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%