5,6-diamino-3-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 166831
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1(c(=O)[nH]c(c(c1=O)N)N)C
• Canonical SMILES: Nc1[nH]c(=O)n(c(=O)c1N)C
• InChI: InChI=1S/C5H8N4O2/c1-9-4(10)2(6)3(7)8-5(9)11/h6-7H2,1H3,(H,8,11)
• InChIKey: KNGVGMVHBVVSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-3-(^2H₃)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-3-(^2H₃)methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5,6-Diamino-3-methyl-2,4(1H,3H)-pyrimidinedione-d3; 5,6-Diamino-3-methyluracil-d3

Database IDs

• PubChem SID: 162260964
• PubChem CID: 71315895

CALCULATED PROPERTIES

• Acid pKa: 10.29147
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0172675
• LogD (pH = 7.4): -2.0173764
• Log P: -2.0168195
• Molar Refractivity: 47.4269 cm^3
• Polarizability: 13.817019 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

REFERENCES

• Grant, D.M., et al.: Clin. Pharm. and Ther., 33, 591 (1983)