(2S)-6-(2,4-Diamino-6-Ethyl-5-Pyrimidinyl)-2-(3,5-Difluorophenyl)-4-(3-Methoxypropyl)-2H-1,4-Benzoxazin-3(4H)-One

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Properties Simple | Detailed

Formula C24H25F2N5O3
IUPAC Name (2s)-6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
Molecular Mass 469.484 g·mol−1
Heat of Formation -643.9 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 548.41 Å 3
Surface Area 423.55 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 2.33 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
  • (2s)-6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
  • (2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
InChIKey KHZQOXQOUCGGGA-NRFANRHFSA-N
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