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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC1=C(C=CC(=C1)C2C(=C(NC(=O)N2)C)C(=O)NC3=CC=C(C=C3)Br)O |
|---|---|
| IUPAC Name | N-(4-bromophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide |
| InChIKey | FCUKADKOILOYTH-UHFFFAOYSA-N |
| INCHI | 1S/C20H20BrN3O4/c1-3-28-16-10-12(4-9-15(16)25)18-17(11(2)22-20(27)24-18)19(26)23-14-7-5-13(21)6-8-14/h4-10,18,25H,3H2,1-2H3,(H,23,26)(H2,22,24,27) |
| Molecular Weight | 446.300 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anilides |
| Alternative Parents | N-arylamides Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Bromobenzenes Pyrimidones Hydropyrimidines Aryl bromides Vinylogous amides Ureas Secondary carboxylic acid amides Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Pyrimidone - Halobenzene - 1,2,3,4-tetrahydropyrimidine - Aryl bromide - Aryl halide - Pyrimidine - Hydropyrimidine - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
| External Descriptors | Not available |
| Molecular Weight | 446.300 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 445.064 Da |
| Monoisotopic Mass | 445.064 Da |
| Topological Polar Surface Area | 99.700 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 619.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
