triaminopyrimidine-5-carbonitrile

• ChemBase ID: 178877
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: c1(c(nc(nc1N)N)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(nc1N)N
• InChI: InChI=1S/C5H6N6/c6-1-2-3(7)10-5(9)11-4(2)8/h(H6,7,8,9,10,11)
• InChIKey: OXBKPLFFXBNIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triaminopyrimidine-5-carbonitrile
• IUPAC Traditional name: triaminopyrimidine-5-carbonitrile
• Synonyms: 2,4,6-Triamino-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 465531-97-9
• PubChem SID: 164234787
• PubChem CID: 46835388

CALCULATED PROPERTIES

• Acid pKa: 16.58646
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.72265136
• LogD (pH = 7.4): -0.71336484
• Log P: -0.71324515
• Molar Refractivity: 43.1181 cm^3
• Polarizability: 13.868413 Å^3
• Polar Surface Area: 127.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T767220

A photodegradation product of two isostructural pesticides in aqueous solution: Cyromazine (C989300) and Dicyclanil.

REFERENCES

• Kimbrough, R., et al.: Environ. Sci. Technol., 30, 908 (1996)
• Root, D., et al.: Pesticide Sci., 48, 25 (1996)
• Yokley, R., et al.: J. Agric. Food Chem., 48, 3352 (1996)