4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxamide

• ChemBase ID: 289813
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: O=C(c1[nH]c(=O)[nH]c(=O)n1)N
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(n1)C(=O)N
• InChI: InChI=1S/C4H4N4O3/c5-1(9)2-6-3(10)8-4(11)7-2/h(H2,5,9)(H2,6,7,8,10,11)
• InChIKey: HJXJVORILFDIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxamide
• IUPAC Traditional name: 4,6-dioxo-1,5-dihydro-1,3,5-triazine-2-carboxamide
• Synonyms: 4,6-Dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxamide

Database IDs

• CAS Number: 69391-08-8
• PubChem SID: 180675344
• PubChem CID: 188244

CALCULATED PROPERTIES

• Acid pKa: 7.1970816
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9965942
• LogD (pH = 7.4): -2.3944604
• Log P: -1.9880564
• Molar Refractivity: 31.5253 cm^3
• Polarizability: 12.071472 Å^3
• Polar Surface Area: 113.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%