In the title compounds, CHNOS (I) and CHNOS (II), the dihedral angle between the pyrimidine and benzene rings is 58.64 (8)° in (I) and 78.33 (9)° in (II). In both compounds, there is an intra-molecular C-H⋯O hydrogen bond, and in (II) there is also an intra-molecular N-H⋯N hydrogen bond present. In the crystals of both compounds, a pair of N-H⋯N hydrogen bonds links the individual mol-ecules to form inversion dimers with (8) ring motifs. In (I), the dimers are linked by N-H⋯O and C-H⋯O hydrogen bonds, enclosing (14), (11) and (7) ring motifs, forming layers parallel to the (100) plane. There is also an N-H⋯π inter-action present within the layer. In (II), the inversion dimers are linked by N-H⋯O hydrogen bonds enclosing an (18) ring motif. The presence of N-H⋯O and C-H⋯O hydrogen bonds generate an (6) ring motif. The combination of these various hydrogen bonds results in the formation of layers parallel to the (1-11) plane.
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http://dx.doi.org/10.1107/S2056989017008143 | DOI Listing |
In this study, we conducted a thorough analysis of (RT) and (COF) extracts with varying polarities using LC-MS chemical profiling and biological tests (antioxidant, antimicrobial, enzyme inhibition, and cytotoxic effects). The highest level of total phenolic content in the ethanol extract of RT with 75.82 mg GAE/g, followed by the infusions of RT (65.
View Article and Find Full Text PDFEuroasian J Hepatogastroenterol
December 2024
Department of Gastroenterology and Metabology, Ehime University Graduate School of Medicine, Ehime, Japan.
Objectives: To predict and characterize the three-dimensional (3D) structure of protein arginine methyltransferase 2 (PRMT2) using homology modeling, besides, the identification of potent inhibitors for enhanced comprehension of the biological function of this protein arginine methyltransferase (PRMT) family protein in carcinogenesis.
Materials And Methods: An method was employed to predict and characterize the three-dimensional structure. The bulk of PRMTs in the PDB shares just a structurally conserved catalytic core domain.
Chem Sci
January 2025
Key Laboratory of Functional Molecular Engineering of Guangdong Province, School of Chemistry and Chemical Engineering, South China University of Technology (SCUT) Guangzhou 510640 China.
Radical-mediated dearomatization strategies offer a blueprint for building value-added and synthetically valuable three-dimensional skeletons from readily available aromatic starting materials. Herein, we report a novel strategy by leveraging benzene-linked O-oxime esters as triply functionalized precursors to form two distinct persistent radicals under a chemodivergent pathway. These radicals then couple with a cyclohexadienyl radical for either carboamination or carbo-aminoalkylation.
View Article and Find Full Text PDFACS Mater Au
January 2025
Department of Electrical and Electronic Engineering, Kyushu Institute of Technology, 1-1 Sensuicho, Tobataku, Kitakyushu, Fukuoka 804-8550, Japan.
Ionic gels (IGs), ionic liquids (ILs) dispersed in polymers, exhibit extremely low vapor pressure, electrochemical and thermal stability, and excellent mechanical characteristics; therefore, they are used for fabricating stretchable sensors, electrochemical transistors, and energy storage devices. Although such characteristics are promising for flexible and stretchable electronics, the mechanical stress-induced ruptured covalent bonds forming polymer networks cannot recover owing to the irreversible interaction between the bonds. Physical cross-linking via noncovalent bonds enables the interaction of polymers and ILs to form supramolecular IGs (SIGs), which exhibit favorable characteristics for wearable devices that conventional IGs with noncovalent bonds cannot achieve.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
Carbonless DNA was designed by replacing all carbon atoms in the standard DNA building blocks with boron and nitrogen, ensuring isoelectronicity. Electronic structure quantum chemistry methods (DFT(ωB97XD)/aug-cc-pVDZ) were employed to study both the individual building blocks and the larger carbon-free DNA fragments. The reliability of the results was validated by comparing selected structures and binding energies using more accurate methods such as MP2, CCSD, and SAPT2+3(CCD)δ.
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