Synthesis, crystal structure and DFT study of 4-amino-6-[[(1,3-dimethoxyphenyl)methyl]amino]-5-pyrimidine carbaldehyde

被引：1

作者：

Shi, Yuan ^{[1
,2
]}

Chen, Jun-Jiang ^{[1
,2
]}

Yang, Zhi-Song ^{[1
,2
]}

Li, Jin-Lan ^{[1
,2
]}

Ma, Li-Xue ^{[1
,2
]}

Zhou, Zhi-Xu ^{[1
,2
]}

Huang, Zhu-Yan ^{[1
,2
,3
]}

机构：

[1] Guizhou Univ, Sch Pharmaceut Sci, Guiyang, Peoples R China

[2] Guizhou Engn Lab Synthet Drugs, Guiyang, Peoples R China

[3] Key Lab Guizhou Fermentat Engn & Biomed, Guiyang, Peoples R China

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2022年 / 745卷 / 01期

关键词：

Aminopyrimidine; DFT; synthesis; X-ray diffraction; AMINOPYRIMIDINE DERIVATIVES; MOLECULAR-STRUCTURE; DESIGN; HOMO; LUMO; INHIBITORS; SERIES; NMR;

D O I：

10.1080/15421406.2022.2067683

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Aminopyrimidine is an important structure in medicinal chemistry. In this communication, we account the unreported synthesis reaction of the title compound. Its structure is characterized by H-1 NMR, C-13 NMR, MS and FT-IR. The single crystal of the compound was cultured in a suitable solvent system, and optimized by single crystal X-ray detection and density functional theory. Compared again, and the results showed that the diffraction value and the calculated value were the same. Density functional theory analyzes the frontier molecular orbital and molecular electrostatic potential of the compound to understand the physicochemical properties of the compound.

引用

页码：93 / 101

页数：9

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