Methyl (4S)-3-({3-[4-(3-Acetamidophenyl)-1-Piperidinyl]Propyl}Carbamoyl)-4-(3,4-Difluorophenyl)-6-(Methoxymethyl)-2-Oxo-1,2,3,4-Tetrahydro-5-Pyrimidinecarboxylate

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Properties Simple | Detailed

Formula C31H37F2N5O6
IUPAC Name methyl (4s)-3-[3-[4-(3-acetamidophenyl)-1-piperidyl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
Molecular Mass 613.652 g·mol−1
Heat of Formation -1270.1 ± 16.7 kJ·mol−1
Dipole Moment 2.94 ± 1.08 D
Volume 734.25 Å 3
Surface Area 557.71 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (6s)-1-[3-[4-(3-acetamidophenyl)-1-piperidyl]propylcarbamoyl]-6-(3,4-difluorophenyl)-2-keto-4-(methoxymethyl)-3,6-dihydropyrimidine-5-carboxylic acid methyl ester
  • (6s)-1-[[3-[4-(3-acetamidophenyl)-1-piperidinyl]propylamino]-oxomethyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-3,6-dihydropyrimidine-5-carboxylic acid methyl ester
  • methyl (6s)-1-[3-[4-(3-acetamidophenyl)-1-piperidyl]propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-3,6-dihydropyrimidine-5-carboxylate
  • methyl (6s)-1-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-3,6-dihydropyrimidine-5-carboxylate
InChIKey FWMHZWMPUWAUPL-NDEPHWFRSA-N
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