4-(4-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide , CAS No.333767-70-7

CAS: 333767-70-7 Cat. No.: B959012 Peso molecular: 416.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)Br)C(=O)NC3=CC=C(C=C3)OC
• IUPAC Name: 4-(4-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• InChIKey: ICKUVOQMQKNJFV-UHFFFAOYSA-N
• INCHI: 1S/C19H18BrN3O3/c1-11-16(18(24)22-14-7-9-15(26-2)10-8-14)17(23-19(25)21-11)12-3-5-13(20)6-4-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,25)
• Peso molecular: 416.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Alkyl aryl ethers Bromobenzenes Pyrimidones Aryl bromides Hydropyrimidines Vinylogous amides Secondary carboxylic acid amides Ureas Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Bromobenzene - Halobenzene - Alkyl aryl ether - Pyrimidone - Aryl halide - Aryl bromide - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Vinylogous amide - Carboxamide group - Urea - Carbonic acid derivative - Secondary carboxylic acid amide - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 416.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 415.053 Da
• Monoisotopic Mass: 415.053 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 564.000
• 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