6-((3,5-Dimethylphenyl)-Thio)-5-Ethyl-1-(4-(Methoxycarbonyl)Butyl)Uracil

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Properties Simple | Detailed

Formula C20H26N2O4S++
IUPAC Name methyl 5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxo-pyrimidin-1-yl]pentanoate
Molecular Mass 390.496 g·mol−1
Heat of Formation -741.6 ± 16.7 kJ·mol−1
Dipole Moment 3.83 ± 1.08 D
Volume 470.22 Å 3
Surface Area 409.93 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[6-[(3,5-dimethylphenyl)thio]-5-ethyl-2,4-diketo-pyrimidin-1-yl]valeric acid methyl ester
  • 5-[6-[(3,5-dimethylphenyl)thio]-5-ethyl-2,4-dioxo-1-pyrimidinyl]pentanoic acid methyl ester
  • 6-[(3,5-dimethylphenyl)thio]-5-ethyl-1-[4-(methoxy-carbonyl)butyl]uracil
  • methyl 5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]pentanoate
  • methyl 5-[6-(3,5-dimethylphenylthio)-5-ethyl-2,4-dioxo-1,3-dihydropyrimidinyl]pentanoate
InChIKey IIQFZHAETGKTMI-UHFFFAOYSA-N
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