2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60258
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: n1c(ncnc1N)N(C)C
• Canonical SMILES: CN(c1ncnc(n1)N)C
• InChI: InChI=1S/C5H9N5/c1-10(2)5-8-3-7-4(6)9-5/h3H,1-2H3,(H2,6,7,8,9)
• InChIKey: MLIWWBOLVXREMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• Synonyms: N,N-Dimethyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 4039-98-9
• MDL Number: MFCD00085979
• PubChem SID: 162025999
• PubChem CID: 296361

CALCULATED PROPERTIES

• Acid pKa: 15.83807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23798358
• LogD (pH = 7.4): 0.4880511
• Log P: 0.49242195
• Molar Refractivity: 41.5426 cm^3
• Polarizability: 13.65248 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false