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

• ChemBase ID: 48606
• Molecular Formular: C11H12ClN5
• Molecular Mass: 249.69948
• Monoisotopic Mass: 249.07812309
• SMILES: c1(nc(nc(n1)Cl)N)N(Cc1ccccc1)C
• Canonical SMILES: Nc1nc(Cl)nc(n1)N(Cc1ccccc1)C
• InChI: InChI=1S/C11H12ClN5/c1-17(7-8-5-3-2-4-6-8)11-15-9(12)14-10(13)16-11/h2-6H,7H2,1H3,(H2,13,14,15,16)
• InChIKey: NWTMMGMUDQFLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-benzyl-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-benzyl-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
• Synonyms: N2-Benzyl-6-chloro-N2-methyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD13561901
• PubChem SID: 162053369
• PubChem CID: 56831790

CALCULATED PROPERTIES

• Acid pKa: 15.519161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1232142
• LogD (pH = 7.4): 3.1254172
• Log P: 3.1254454
• Molar Refractivity: 71.6538 cm^3
• Polarizability: 25.224976 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false