1693-94-3Relevant articles and documents
A new synthetic route for the preparation of 2,2′,5′-trimethyl-7-oxo-4,7-dihydro-[6,7′-bipyrazolo[1,5-a]pyrimidine]-3,3′-dicarbonitrile, structural elucidation, Hirshfeld surface analysis, energy framework, density functional theory and molecular docking investigations
Albalwi, Hanan,Alharthi, Abdulrahman I.,Anouar, El Hassane,Boulhaoua, Mohammed,El Ghayati, Lhoussaine,El Hafi, Mohamed,Essassi, El Mokhtar,Lahmidi, Sanae,Lai, Chin-Hung,Mague, Joel T.
, (2022/03/15)
A new bipyrazolo [1,5-a]pyrimidine derivative, 2,2′,5′-trimethyl-7-oxo-4,7-dihydro-[6,7′-bipyrazolo[1,5-a]pyrimidine]-3,3′-dicarbonitrile dihydrate acetic acid solvate (3) has been synthesized via two different methods and characterized by single-crystal X-ray diffraction (XRD) and spectroscopic techniques. A plausible reaction mechanism in the synthesis of 3 through the two synthetic routes used has been proposed. The XRD analysis reveals that the two bicyclic moieties in 3 are close to perpendicular to one another. Some formal double bonds appear localized while others appear to involve some delocalization. In the crystal structure, a layer structure is formed by O-H-O, O-H-N and N-H-O hydrogen bonds, along with weak C-H-O and π-stacking interactions. The energy framework indicates that the packing of 3 is mainly determined by dispersion interactions between molecules. The frontier molecular orbital analysis shows that 3 may act more as a nucleophile than an electrophile. The analysis of the Hirshfeld surface maps and 2D fingerprint plots of 3 reveal that intermolecular hydrogen bonding and H-H, N-H and O-H contacts are the major ones between the units of 3. The antibacterial activity of 3 is explored by its molecular docking into the binding site of tyrosyl-tRNA synthetase, where it formed a stable complex with the amino acids of tyrosyl-tRNA synthetase mainly through hydrogen bonding.
Pyrido[1,2-a]pyrimidin-4-ones: Ligand-based Design, Synthesis, and Evaluation as an Anti-inflammatory Agent
Jadhav, Sunil B.,Fatema, Samreen,Patil, Rajesh B.,Sangshetti, Jaiprakash N.,Farooqui, Mazahar
, p. 3299 - 3313 (2017/11/21)
In the present study, a series of novel pyrido[1,2-a]pyrimidin-4-one derivatives (1–45) were synthesized, characterized, and evaluated for their anti-inflammatory activity. The structures of all newly synthesized compounds were confirmed by 1H
Simple and efficient protocol for synthesis of pyrido[1,2-a]pyrimidin-4-one derivatives over solid heteropolyacid catalysts
Basahel, Sulaiman N.,Ahmed, Nesreen S.,Narasimharao, Katabathini,Mokhtar, Mohamed
, p. 11921 - 11932 (2016/02/12)
Aluminium exchanged tungstophosphoric acid salts with Keggin structure (AlxH3-xPW12O40) were prepared by simple ion exchange method. The prepared heteropolyacid salts were characterized by various techniques suc