dimethyl-1,3,5-triazin-2-amine hydrate

• ChemBase ID: 84406
• Molecular Formular: C5H10N4O
• Molecular Mass: 142.1591
• Monoisotopic Mass: 142.08546096
• SMILES: n1c(nc(nc1C)C)N.O
• Canonical SMILES: Cc1nc(C)nc(n1)N.O
• InChI: InChI=1S/C5H8N4.H2O/c1-3-7-4(2)9-5(6)8-3;/h1-2H3,(H2,6,7,8,9);1H2
• InChIKey: CZKUOCRCKNMNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3,5-triazin-2-amine hydrate
• IUPAC Traditional name: dimethyl-1,3,5-triazin-2-amine hydrate
• Synonyms: 4,6-dimethyl-1,3,5-triazin-2-amine hydrate

Database IDs

• CAS Number: 175278-59-8
• MDL Number: MFCD00663061
• PubChem SID: 162071522
• PubChem CID: 2782054

CALCULATED PROPERTIES

• Acid pKa: 16.05395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30103117
• LogD (pH = 7.4): 0.7065508
• Log P: 0.715212
• Molar Refractivity: 36.4168 cm^3
• Polarizability: 12.346691 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true