Benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate , CAS No.295344-60-4

CAS: 295344-60-4 Cat. No.: B1284105 Molecular Weight: 401.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(NC(=O)N1)C2=CC(=CC=C2)Br)C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• InChIKey: MYNMNSGETXGELN-UHFFFAOYSA-N
• INCHI: 1S/C19H17BrN2O3/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(22-19(24)21-12)14-8-5-9-15(20)10-14/h2-10,17H,11H2,1H3,(H2,21,22,24)
• Molecular Weight: 401.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Pyrimidones Bromobenzenes Aryl bromides Vinylogous amides Enoate esters Ureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Hydropyrimidine carboxylic acid derivative - Bromobenzene - Halobenzene - Pyrimidone - Aryl bromide - Aryl halide - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Urea - Carbonic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 401.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 400.042 Da
• Monoisotopic Mass: 400.042 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 543.000
• 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