5-Ethyl-5-[(2S)-2-Pentanyl]-2,4,6(1H,3H,5H)-Pyrimidinetrione

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Properties Simple | Detailed

Formula C11H18N2O3
IUPAC Name 5-ethyl-5-[(1s)-1-methylbutyl]hexahydropyrimidine-2,4,6-trione
Molecular Mass 226.272 g·mol−1
Heat of Formation -678.9 ± 16.7 kJ·mol−1
Dipole Moment 2.18 ± 1.08 D
Volume 276.26 Å 3
Surface Area 245.18 Å 2
HOMO Energy -10.92 ± 0.55 eV
LUMO Energy -0.44 ± eV
Point Group Symmetry C1
Synonyms
  • (-)-pentobarbitone
  • 2,4,6(1h,3h,5h)-pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-, (s)-
  • 5-ethyl-5-[(1s)-1-methylbutyl]barbituric acid
  • 5-ethyl-5-[(1s)-1-methylbutyl]hexahydropyrimidine-2,4,6-trione
  • 5-ethyl-5-[(2s)-pentan-2-yl]-1,3-diazinane-2,4,6-trione
CAS Number(s)
  • 5767-32-8
InChIKey WEXRUCMBJFQVBZ-ZETCQYMHSA-N
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