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

Molecule SVG Image

Properties Simple | Detailed

Formula C25H27F2N5O3
IUPAC Name (2s)-6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
Molecular Mass 483.510 g·mol−1
Heat of Formation -679.2 ± 16.7 kJ·mol−1
Dipole Moment 3.35 ± 1.08 D
Volume 574.52 Å 3
Surface Area 440.11 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy 2.37 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
  • (2s)-6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
  • (2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
  • ua4
InChIKey UAXNNGUDPWZOKX-VWLOTQADSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F