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

• ChemBase ID: 159999
• Molecular Formular: C12H21N3O2
• Molecular Mass: 239.31404
• Monoisotopic Mass: 239.16337693
• SMILES: n1(c(=O)n(c(cc1=O)N)CCCC)CCCC
• Canonical SMILES: CCCCn1c(N)cc(=O)n(c1=O)CCCC
• InChI: InChI=1S/C12H21N3O2/c1-3-5-7-14-10(13)9-11(16)15(12(14)17)8-6-4-2/h9H,3-8,13H2,1-2H3
• InChIKey: RUCRYNNIDGUZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dibutyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dibutylpyrimidine-2,4-dione
• Synonyms: 1,3-Dibutyl-6-aminouracil; 6-Amino-1,3-dibutyl-1H-pyrimidine-2,4-dione; 6-Amino-1,3-dibutyl-2,4(1H,3H)-pyrimidinedione; 6-Amino-1,3-dibutyluracil

Database IDs

• CAS Number: 41862-16-2
• PubChem SID: 162254134
• PubChem CID: 9991843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7369248
• LogD (pH = 7.4): 1.7386379
• Log P: 1.7386599
• Molar Refractivity: 76.4459 cm^3
• Polarizability: 25.432692 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A604625

Intermediate in the preparation of disubstituted Xanthine derivatives.

REFERENCES

• Kim, H., et al.: J. Med. Chem., 37, 3373 (1994)