5,6-diamino-1,3-dibutyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 167009
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1(c(=O)n(c(c(c1=O)N)N)CCCC)CCCC
• Canonical SMILES: CCCCn1c(N)c(N)c(=O)n(c1=O)CCCC
• InChI: InChI=1S/C12H22N4O2/c1-3-5-7-15-10(14)9(13)11(17)16(12(15)18)8-6-4-2/h3-8,13-14H2,1-2H3
• InChIKey: FGQWNKGXPRVBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,3-dibutyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1,3-dibutylpyrimidine-2,4-dione
• Synonyms: 5,6-Diamino-1,3-dibutyl-2,4(1H,3H)-pyrimidinedione; 1,3-Dibutyl-5,6-diaminouracil

Database IDs

• CAS Number: 52998-23-9
• PubChem SID: 162261142
• PubChem CID: 10445029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85426754
• LogD (pH = 7.4): 0.85464966
• Log P: 0.85465455
• Molar Refractivity: 80.0708 cm^3
• Polarizability: 26.583208 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D429445

Intermediate in the preparation of disubstituted Xanthine derivatives.

REFERENCES

• Shimada, J., et al.: J. Med. Chem., 34, 466 (1991)
• Kalla, R., et al.: J. Med. Chem., 49, 3682 (1991)