Synthesis, Crystal Structure and DFT Studies of 1,3-Dimethyl-5-propionylpyrimidine-2,4,6(1H,3H,5H)-trione

Synthesis, Crystal Structure and DFT Studies of 1,3-Dimethyl-5-propionylpyrimidine-2,4,6(1H,3H,5H)-trione

Novel 1,3-Dimethyl-5-propionylpyrimidine-2,4,6(1H,3H,5H)-trione was synthesized and recrystallized from ethanol. The compound was characterized by 1H NMR, 13C NMR in CDCl3, DMSO-d6 and acetone-d6, elemental analysis and X-ray diffraction. The NMR data observed that the title compound exists in the e...

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Bibliographic Details
Main Authors: Anamika Sharma, Yahya E. Jad, Hazem A. Ghabbour, Beatriz G. de la Torre, Hendrik G. Kruger, Fernando Albericio, Ayman El-Faham
Format: Article
Language:English
Published: MDPI AG 2017-01-01
Series:Crystals
Subjects:
1,3-dimethylpyrimidine-2,4,6-trione
X-ray
DFT molecular orbital calculations
HOMO
LUMO
Online Access:http://www.mdpi.com/2073-4352/7/1/31

Internet

http://www.mdpi.com/2073-4352/7/1/31

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