The organofluorine hexahydropyrimidine derivatives are used in the drug discovery due to its steric nature to hydrogen and its extreme electronegativity. The Ethyl 5-hydroxy-2-thioxo-4-(-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate (ETP5C) compound was synthesized and characterized by NMR (C and H), FT-IR and UV–Vis spectroscopic techniques for experimentally and theoretically and elemental analyses, mass spectra also investigated. The most stable structure of synthesized molecule was studied by PES analysis in gas and liquid medium. The structural parameters such as bond length and bond angle of the title molecule have been obtained by DFT/B3LYP/6–311++G (d,p) set and compared with the structurally related experimental data of the compounds. The π-to-π* transition of the ETP5C molecule is identified using UV–Vis absorption spectral analysis. In addition, the chemical stability and reactivity are investigated using HOMO-LUMO analysis. The minimal HOMO-LUMO energy gap (4.6255 eV) clearly explains that the ETP5C molecule is more reactive for receptors. The nucleophilic and electrophilic regions such as active sites have been shown by MEP, ELF, LOL and Fukui functions. The second order optical effect has been explained by NLO analysis. The docking was performed with antineoplastic proteins that exhibit against the development of tumor cells.

中文翻译：

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5-羟基-2-硫代-4-(对甲苯基)-6-(三氟甲基)六氢嘧啶-5-甲酸乙酯的合成、光谱、化学反应性、拓扑分析和分子对接研究


有机氟六氢嘧啶衍生物由于其对氢的空间性质及其极端的电负性而被用于药物发现。合成了 5-羟基-2-硫代-4-(-甲苯基)-6-(三氟甲基)六氢嘧啶-5-甲酸乙酯 (ETP5C) 化合物，并通过 NMR（C 和 H）、FT-IR 和 UV-Vis 进行了表征用于实验和理论的光谱技术以及元素分析，还研究了质谱。通过PES分析研究了气体和液体介质中合成分子的最稳定结构。通过DFT/B3LYP/6–311++G(d,p)集获得了标题分子的键长、键角等结构参数，并与化合物结构相关的实验数据进行了比较。使用紫外-可见吸收光谱分析来识别 ETP5C 分子的 π 到 π* 跃迁。此外，还使用 ​​HOMO-LUMO 分析研究了化学稳定性和反应性。最小的 HOMO-LUMO 能隙 (4.6255 eV) 清楚地解释了 ETP5C 分子对受体更具反应性。 MEP、ELF、LOL 和 Fukui 函数显示了亲核和亲电区域（例如活性位点）。二阶光学效应已通过 NLO 分析得到解释。对接是用抗肿瘤蛋白进行的，该蛋白可抑制肿瘤细胞的发育。