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

• ChemBase ID: 160211
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(=O)n(c(=O)n(c(c1)N)CC(C)C)C
• Canonical SMILES: CC(Cn1c(N)cc(=O)n(c1=O)C)C
• InChI: InChI=1S/C9H15N3O2/c1-6(2)5-12-7(10)4-8(13)11(3)9(12)14/h4,6H,5,10H2,1-3H3
• InChIKey: LWFXPSLZADQSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• Synonyms: 1-Isobutyl-3-methyl-6-aminouracil; NSC 70483; 4-Amino-3-isobutyl-1-methylpyrimidine-2,6-dione

Database IDs

• CAS Number: 58481-39-3
• PubChem SID: 162254346
• PubChem CID: 250735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33343256
• LogD (pH = 7.4): 0.33514312
• Log P: 0.33516496
• Molar Refractivity: 62.4429 cm^3
• Polarizability: 19.9345 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; DMF; DMSO; Ethanol; Hot Water
• Apperance: White Solid
• Melting Point: 146-148°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Ali, H., et al.: J. Pharmacol. Exp. Thera., 258, 954 (1991)