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.
Silver-catalyzed highly efficient synthesis of pyrido[1,2-a]pyrimidin-4-ones from 2-aminopyridines and alkynoates
Chen, Zhengwang,Wen, Yuelu,Ding, Hao,Luo, Guotian,Ye, Min,Liu, Liangxian,Xue, Jun
supporting information, p. 13 - 16 (2016/12/23)
Pyrimidinone is one of the important nitrogen containing heterocycles due to their wide range of bioactivities. An efficient silver-catalyzed intermolecular cyclization of 2-aminopyridines with various alkynoates has been developed. 2-Substituted 4H-pyrido[1,2-a]pyrimidin-4-ones containing a wide range of functional groups are synthesized in the standard conditions. This transformation is conducted under convenient conditions and affords products in good yields.
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