6-bromo-3-(4-chlorophenyl)quinazoline-2,4(1H,3H)-dione , CAS No.23965-02-8

CAS: 23965-02-8 Cat. No.: B1334419 PubChem CID: 1346149

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C(=O)C3=C(C=CC(=C3)Br)NC2=O)Cl
• IUPAC Name: 6-bromo-3-(4-chlorophenyl)-1H-quinazoline-2,4-dione
• InChIKey: WFXRYAWXYDDEAS-UHFFFAOYSA-N
• INCHI: 1S/C14H8BrClN2O2/c15-8-1-6-12-11(7-8)13(19)18(14(20)17-12)10-4-2-9(16)3-5-10/h1-7H,(H,17,20)
• Isomeric SMILES: C1=CC(=CC=C1N2C(=O)C3=C(C=CC(=C3)Br)NC2=O)Cl
• PubChem CID: 1346149

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Chlorobenzenes Aryl bromides Aryl chlorides Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organobromides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Chlorobenzene - Halobenzene - Pyrimidone - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 351.580 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 349.946 Da
• Monoisotopic Mass: 349.946 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 412.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1