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

Abstract

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 ¹H NMR, ¹³C 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.

Keywords:

• Aminopyrimidine
• DFT
• synthesis
• X-ray diffraction

Notes

1 Blue represents attractive force and red represents repulsive force, The magnitude of the electrostatic potential is in the order of blue > green > yellow > orange > red.