Synthesis, Crystal Structure, DFT, MEP, FMOs, Hirshfeld Analysis and Antitumor Activity Assay of 4-[(4-Fluorophenyl)amino]-6-pentylpyrido[4,3-d]pyrimidin-5(6H)-one

Wei Zeng Run-Tao Guo Lan Jin Jun-Tong Ren Wen-Fang Deng Xin-Lian Wen Zhi-Xu Zhou C. Ji Hui-fang Chai

Sep 2026 · Russian journal of general chemistry · Vol 96 · 0 citations · 27 references

TL;DR

The results demonstrated that the DFT-optimized molecular structure is in good agreement with the crystal structure measured by X-ray single-crystal diffraction, thereby validating the reliability of the theoretical calculations.

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