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

• ChemBase ID: 166820
• Molecular Formular: C9H16N4O2
• Molecular Mass: 212.24894
• Monoisotopic Mass: 212.12732577
• SMILES: c1(=O)n(c(=O)n(c(c1N)N)CC(C)C)C
• Canonical SMILES: CC(Cn1c(N)c(N)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C9H16N4O2/c1-5(2)4-13-7(11)6(10)8(14)12(3)9(13)15/h5H,4,10-11H2,1-3H3
• InChIKey: VULNACCPMCVPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78033-18-8
• PubChem SID: 162260953
• PubChem CID: 4110339

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54922676
• LogD (pH = 7.4): -0.5488452
• Log P: -0.5488403
• Molar Refractivity: 66.0678 cm^3
• Polarizability: 21.092361 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Hot Ethanol; Methanol; Water
• Apperance: Yellow to Orange Solid
• Melting Point: 180-183°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Arnold, N., et al.: Bioorg. Med. Chem. Lett., 17, 2376 (2007)