Cas no 131860-80-5 ((E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate)
(E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate Chemical and Physical Properties
Names and Identifiers
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- (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate
- methyl (E)-2-[2-[6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
- DTXSID00717964
- 131860-80-5
- (E)-Methyl2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate
- Methyl (2E)-2-(2-{[6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
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- Inchi: 1S/C22H16ClN3O5/c1-28-12-17(22(27)29-2)16-5-3-4-6-19(16)31-21-10-20(25-13-26-21)30-18-8-7-15(23)9-14(18)11-24/h3-10,12-13H,1-2H3/b17-12+
- InChI Key: CUJDXGQTUGMHRF-SFQUDFHCSA-N
- SMILES: ClC1C=CC(=C(C#N)C=1)OC1=CC(=NC=N1)OC1C=CC=CC=1/C(=C\OC)/C(=O)OC
Computed Properties
- Exact Mass: 437.0778483g/mol
- Monoisotopic Mass: 437.0778483g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 31
- Rotatable Bond Count: 8
- Complexity: 681
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.3
- Topological Polar Surface Area: 104?2
(E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Chemenu | CM165841-1g |
methyl (E)-2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate |
131860-80-5 | 95% | 1g |
$931 | 2021-08-05 | |
| Ambeed | A778228-1g |
(E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate |
131860-80-5 | 95+% | 1g |
$800.0 | 2024-04-24 | |
| Chemenu | CM165841-1g |
methyl (E)-2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate |
131860-80-5 | 95% | 1g |
$960 | 2024-08-02 |
(E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate Related Literature
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
Additional information on (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate
Introduction to (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate and Its Significance in Modern Chemical Biology
Chemical compounds play a pivotal role in the advancement of pharmaceuticals and biotechnology, with each molecule potentially holding the key to groundbreaking treatments and therapies. One such compound, identified by the CAS number 131860-80-5, is (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate. This intricate molecular structure has garnered significant attention in recent years due to its unique chemical properties and promising applications in drug discovery and development.
The molecular formula of this compound, (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate, reflects a complex interplay of functional groups that contribute to its reactivity and biological activity. The presence of a methoxyacrylate group, for instance, suggests potential applications in polymer chemistry and material science, while the pyrimidine core is a common motif in bioactive molecules. These features make it a subject of intense study among researchers exploring novel pharmacophores.
In the realm of chemical biology, the study of such compounds often involves understanding their interactions with biological targets at the molecular level. The (E)-configuration of the double bond in the methoxyacrylate moiety, for example, can influence the compound's binding affinity and pharmacokinetic properties. Researchers are particularly interested in how these structural features modulate biological activity, making (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate a valuable candidate for further investigation.
Recent advancements in computational chemistry have enabled more precise predictions of a compound's behavior, allowing researchers to design experiments with greater efficiency. Techniques such as molecular dynamics simulations and quantum mechanical calculations are being employed to elucidate the interactions between (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate and its biological targets. These methods have already provided insights into how modifications to the pyrimidine ring can enhance binding affinity, offering a strategic approach for drug design.
The significance of this compound extends beyond academic research; it holds potential for therapeutic applications as well. For instance, studies have shown that analogs of this molecule exhibit inhibitory effects on certain enzymes implicated in diseases such as cancer and inflammation. The chloro and cyano substituents on the phenyl ring are particularly noteworthy, as they can serve as handles for further derivatization, enabling the creation of more potent derivatives with improved pharmacological profiles.
In drug discovery pipelines, compounds like (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate are often screened for their ability to modulate specific biological pathways. The pyrimidine core is known to interact with various receptors and enzymes, making it a versatile scaffold for medicinal chemists. By leveraging computational tools and high-throughput screening techniques, researchers can rapidly identify promising candidates for further optimization.
The synthesis of this compound also presents an opportunity for innovation in synthetic methodologies. The multi-step process involves strategic functional group transformations that highlight the ingenuity of modern organic chemistry. Each step must be carefully optimized to ensure high yields and purity, which are critical for subsequent biological testing. Advances in catalytic systems and green chemistry principles have made it possible to streamline these synthetic routes while minimizing environmental impact.
As our understanding of complex biological systems grows, so does the demand for sophisticated chemical tools to probe their mechanisms. (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate exemplifies how interdisciplinary approaches can lead to novel insights. By combining expertise from chemistry, biology, and computer science, researchers can develop more effective strategies for drug discovery and therapeutic intervention.
The future directions for research on this compound are vast and exciting. Exploration into its derivatives could uncover new therapeutic agents with enhanced efficacy and reduced side effects. Additionally, studying its interactions with cellular components may provide fundamental insights into disease pathways, paving the way for targeted therapies. As computational methods continue to evolve, so too will our ability to predict and manipulate molecular behavior at an unprecedented level.
In conclusion, (E)-Methyl 2-(2-((6-(4-chloro-2-cyanophenoxy)pyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate represents a fascinating intersection of chemistry and biology. Its complex structure offers numerous opportunities for innovation in drug discovery and material science. With continued research and technological advancements, this compound is poised to make significant contributions to the field of chemical biology in the years to come.
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