X‐ray crystallographic of a novel pyrimidine ligand (LPH) and its metal chelates Cr3+, Ni2+, and Ru3+: A comprehensive study on synthesis, characterization, computational investigations, and biological evaluation toward anticancer and antioxidant

2,4,6 ‐Triamino‐ N ‐phenylpyrimidine‐ 5 ‐carbothioamide ( LPH) was synthesized and extensively characterized. Single crystal X‐ray confirms a monoclinic P2 1 /c space group for LPH . The novel ligand and its chelates of Cr 3+ , Ni 2+ , and Ru 3+ were studied by elemental analyses, spectral ( 13 C‐, 1 H‐NMR, UV–visible, IR), magnetic, and thermal measurements. IR spectra indicated that LPH behaves in a bidentate mode through the two NH 2 groups of the pyrimidine ring and/or a tetradentate coordination involving the nitrogen atoms of the two NH 2 of the pyrimidine ring, NH, and the thioketo (C=S) groups, respectively. By utilizing the Gaussian 09 W program in DFT/B3LYP, we are able to conduct computational estimates of LPH and its metal chelates, yielding insightful data regarding their electronic structure and stability. Biological studies were conducted to assess the isolated compounds' activities against anticancer (MCF‐7), antioxidant (DPPH and ABTS), DNA, and antimicrobial proteins. Molecular docking was employed to investigate the chelates' inhibitory properties, specifically their binding propensity with MCF‐7 cells, revealing possible anticancer action. All the data help to understand LPH and its complexes' production, biological characteristics, and possible therapeutic uses.