6-amino-1,3-dibutyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 159998
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: n1(c(=O)n(c(c(c1=O)N=O)N)CCCC)CCCC
• Canonical SMILES: CCCCn1c(N)c(N=O)c(=O)n(c1=O)CCCC
• InChI: InChI=1S/C12H20N4O3/c1-3-5-7-15-10(13)9(14-19)11(17)16(12(15)18)8-6-4-2/h3-8,13H2,1-2H3
• InChIKey: PXMMTJQTHPZPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dibutyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dibutyl-5-nitrosopyrimidine-2,4-dione
• Synonyms: NSC 677538; 6-Amino-1,3-dibutyl-5-nitroso-2,4(1H,3H)-pyrimidinedione

Database IDs

• CAS Number: 132716-86-0
• PubChem SID: 162254133
• PubChem CID: 386004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4392123
• LogD (pH = 7.4): 1.4392192
• Log P: 1.4392192
• Molar Refractivity: 79.9916 cm^3
• Polarizability: 26.54654 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - A604620

Intermediate in the preparation of disubstituted Xanthine derivatives.

REFERENCES

• Gilbert, A.,e t al.: J. Med. Chem., 43, 1223 (2000)