Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate

Abstract

The title compound, C4H9N5 2+·2NO3 −, crystallizes in the monoclinic crystal system, space group P21/c. The asymmetric unit, which comprises a diprotonated triaminopyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the mean plane of the cation and that defined by both anions. In the crystal, hydrogen-bonding interactions between the 2,4,6-triaminopyrimidine cation and the nitrate anions lead to a one-dimensional supramolecular network with weak anionic interactions forming a three-dimensional network. These interactions were investigated using Hirshfeld surface analysis, which indicates that the most important contributions for the packing arrangement are from O...H/H...O (53.2%), N...H/H...N (12.5%) and C...H/H...C (9.6%) interactions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (E rep) is dominant.

X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene

“…The total energy (E tot ) terms are constructed by using the blue coloured solid cylinders ( Figure 9 ). In each of the energy profile the difference in thickness of solid cylinders reveals the relative strength of interaction with the constituent members of a cluster [ 38 , 39 ], and plays an important role in the integrity of a crystal packing. Also, the red- and orange-coloured dashed lines in all the energy profiles reveal the molecules involved in the hydrogen bonding interactions given in Table 2 .…”

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

“…Recent biological research uses the molecular docking technique to find new drugs and understand the precise sites where proteins and ligands attach. It forecasts the protein-ligand interaction with the lowest total energy and the optimal orientation [ 41 , 42 , 43 ]. The best method for analyzing how a target protein interacts with an inhibiting drug is molecular docking studies.…”

“…Due to their potential use in a number of fields, such as the production of herbicides and the stabilization of polymer photos, 1,3,5-triazines, also known as s-triazines, have long been explored and continue to attract interest. Because of their anticancer effects, several 1,3,5-Triazines are employed in clinical trials to treat lung, breast, and ovarian cancer [ 43 , 44 , 45 , 46 , 47 , 48 , 49 ].…”

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

“…5 The different kinds of amino pyrimidines (i.e., di-and tri-) show diverse biological and pharmacological activities that include the activity against tyrosine kinase, 6 di-hydrofolate reductase inhibitors, 7 antiallergenic, 8 antibacterial, 9 and antimalarial. 10 Also, some di-amino pyrimidines exhibit antiviral, 11 antidepressant, 12 and antiprotozoal 13 effects. Moreover, it is well known that nucleic acids are essentially substituted by three amino groups in pyrimidines.…”