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SYNTHESIS, X-RAY STRUCTURE ANALYSIS, AND VIBRATIONAL SPECTRAL STUDIES OF 1-(3-((6-BROMOPYRIDO[2,3-d]PYRIMIDIN-4-YL) OXY)PHENYL)-3-CYCLOPENTYLUREA

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Abstract

A new pyrido[2,3-d]pyrimidine derivative 1-(3-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)-3-cyclopentylurea is designed and synthesized. The final structure is characterized by 1H, 13C, and 2D NMR, MS, FTIR. In addition, the crystal structure of the title compound is determined by X-ray diffraction. With the 6-311G(2d,p) basis set, the molecule is further explored using density functional theory (DFT) by the B3LYP method. The final results show that the DFT optimized structure of the title molecule is consistent with the crystal structure determined by X-ray diffraction. The Hirshfeld surface analysis and the 2D fingerprint plot are given to support the quantitative analysis of intermolecular interactions and contacts generated by supramolecular accumulation in crystals. The interactions of the title molecule are analyzed by the natural bond orbital analysis. Finally, the molecular electrostatic potential and frontier molecular orbitals are further investigated using DFT.

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Funding

This work was supported by the Guizhou Provincial Natural Science Foundation ([2020]1Y393) and the Science and Technology Program Platform for Talents of Guizhou Province ([2018]5781).

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Authors and Affiliations

  1. School of Pharmaceutical Sciences, Guizhou University, Guiyang, People’s Republic of China

    R. -S. Luo, S. -N. Mao, C. -J. Liu, Z. -X. Zhou & Z. -Y. Huang

  2. Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang, People’s Republic of China

    R. -S. Luo, S. -N. Mao, C. -J. Liu, Z. -X. Zhou & Z. -Y. Huang

  3. Department of Dermatology, Affiliated Hospital of Guizhou Medical University, Guiyang, People’s Republic of China

    Z. -X. Zhou

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  1. R. -S. Luo
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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 1, pp. 26-29.https://doi.org/10.26902/JSC_id85837

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Luo, R.S., Mao, S.N., Liu, C.J. et al. SYNTHESIS, X-RAY STRUCTURE ANALYSIS, AND VIBRATIONAL SPECTRAL STUDIES OF 1-(3-((6-BROMOPYRIDO[2,3-d]PYRIMIDIN-4-YL) OXY)PHENYL)-3-CYCLOPENTYLUREA. J Struct Chem 63, 37–51 (2022). https://doi.org/10.1134/S002247662201005X

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