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

• ChemBase ID: 160325
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(c(=O)[nH]c(cc1=O)N)C
• Canonical SMILES: Nc1cc(=O)n(c(=O)[nH]1)C
• InChI: InChI=1S/C5H7N3O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,6H2,1H3,(H,7,10)
• InChIKey: JGAVPFNFAUWIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-(^2H₃)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-3-(^2H₃)methyl-1H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-3-methylpyrimidine-2,4-(1H,3H)-dione-d3; 3-Methyl-6-aminouracil-d3; 6-Amino-3-methyluracil-d3

Database IDs

• PubChem SID: 162254460
• PubChem CID: 71313318

CALCULATED PROPERTIES

• Acid pKa: 10.518125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.134894
• LogD (pH = 7.4): -1.1331685
• Log P: -1.1328143
• Molar Refractivity: 43.802 cm^3
• Polarizability: 12.646898 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO

REFERENCES

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