(4S)-4-({[5-Amino-6-Oxo-2-(2-Thienyl)-1(6H)-Pyrimidinyl]Acetyl}Amino)-2,2-Difluoro-5-Methyl-N-[2-(4-Morpholinyl)Ethyl]-3-Oxohexanamide

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Properties Simple | Detailed

Formula C23H30F2N6O5S+
IUPAC Name (4s)-4-[[2-[5-amino-6-oxo-2-(2-thienyl)pyrimidin-1-ium-5-ylium-1-yl]acetyl]amino]-2,2-difluoro-5-methyl-n-(2-morpholinoethyl)-3-oxo-hexanamide
Molecular Mass 540.583 g·mol−1
Heat of Formation -1031.4 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 618.65 Å 3
Surface Area 477.43 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 1.85 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-4-[2-(5-amino-6-oxo-2-thiophen-2-yl-pyrimidin-1-yl)ethanoylamino]-2,2-difluoro-5-methyl-n-(2-morpholin-4-ylethyl)-3-oxo-hexanamide
  • (4s)-4-[[2-[5-amino-6-keto-2-(2-thienyl)pyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-keto-5-methyl-n-(2-morpholinoethyl)hexanamide
  • (4s)-4-[[2-[5-amino-6-oxo-2-(2-thienyl)-1-pyrimidinyl]-1-oxoethyl]amino]-2,2-difluoro-5-methyl-n-(2-morpholinoethyl)-3-oxohexanamide
  • (4s)-4-[[2-[5-amino-6-oxo-2-(2-thienyl)pyrimidin-1-yl]acetyl]amino]-2,2-difluoro-5-methyl-n-(2-morpholinoethyl)-3-oxo-hexanamide
  • 2-[5-amino-6-oxo-2-(2-thienyl)-1,6-dihydropyrimidin-1-yl)-n-[3,3-difluoro -1-isopropyl-2-oxo-3-(n-(2-morpholino ethyl)carbamoyl]propyl]acetamide
  • bdk
InChIKey SZYHELVLDPKTOS-SFHVURJKSA-N
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