One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 3680-71-5, Name is 1,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, formurla is C6H5N3O. In a document, author is Parveen, Huda, introducing its new discovery. Application In Synthesis of 1,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one.
Synthesis and spectral analysis of (S)-7-(4-chlorophenyl)-6,7-dihydrothiazolo [4,5-d]pyrimidine-2,5(3H,4H)-dione and study of its quantum chemical properties
In this article, synthesis and quantum chemical properties of novel (S)-7-(4-chlorophenyl)-6,7-dihydrothiazolo[4,5-d]pyrimidine-2,5(3H,4H)-dione (CPTHZ) are described. The aim of this synthesis was to obtain biologically active thiazolidinone scaffolds and correlates its quantum chemical properties with its experimental results. The structure of the compound was characterized by using different spectral analysis. The chemical calculations were computed with the help of DFT level of theory using Becke3-Lee-Yang-Parr (B3LYP)) and Coulomb-Attenuated-Method-Becke3-Lee-Yang-Parr (CAM-B3LYP)/6-31G(d,p) basis set. Thermodynamic properties were calculated at diverse temperatures. Various structural and thermodynamic parameters such as electrophilicity, chemical potential, chemical hardness and maximum amount of electronic charge transfer were done for this compound. The local reactivity descriptors showed that most reactive site for nucleophilic attack was C(7). In addition to it, correlation graphs between experimental and calculated values of (HNMR)-H-1 and (CNMR)-C-13 were also presented.
If you are hungry for even more, make sure to check my other article about 3680-71-5, Application In Synthesis of 1,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one.
Reference:
Pyrimidine | C4H4N2 – PubChem,
,Pyrimidine – Wikipedia