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

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 1 H NMR, 13 C NMR, MS and FT-IR. The single crystal of the compound was cultured in a suitable solvent system...

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Bibliographic Details
Published inMolecular Crystals and Liquid Crystals Vol. 745; no. 1; pp. 93 - 101
Main Authors Shi, Yuan, Chen, Jun-Jiang, Yang, Zhi-Song, Li, Jin-Lan, Ma, Li-Xue, Zhou, Zhi-Xu, Huang, Zhu-Yan
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 23.09.2022
Taylor & Francis Ltd
Subjects
Aminopyrimidine
Chemical synthesis
Crystal structure
Density functional theory
DFT
Molecular orbitals
NMR
Nuclear magnetic resonance
Physicochemical properties
Single crystals
synthesis
X-ray diffraction
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Summary: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 1 H NMR, 13 C 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.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2022.2067683