N-(3-Bromophenyl)-6-nitroquinazolin-4-amine - ≥95% , CAS No.169205-77-0

CAS: 169205-77-0 Cat. No.: N709664 Molecular Weight: 345.16 PubChem CID: 5328041

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)NC2=NC=NC3=C2C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: N-(3-bromophenyl)-6-nitroquinazolin-4-amine
• InChIKey: MAVKGSSRIBVAGI-UHFFFAOYSA-N
• INCHI: 1S/C14H9BrN4O2/c15-9-2-1-3-10(6-9)18-14-12-7-11(19(20)21)4-5-13(12)16-8-17-14/h1-8H,(H,16,17,18)
• Isomeric SMILES: C1=CC(=CC(=C1)Br)NC2=NC=NC3=C2C=C(C=C3)[N+](=O)[O-]
• PubChem CID: 5328041
• Molecular Weight: 345.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Aniline and substituted anilines Nitroaromatic compounds Aminopyrimidines and derivatives Bromobenzenes Imidolactams Aryl bromides Heteroaromatic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Secondary amines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic zwitterions Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Aniline or substituted anilines - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Pyrimidine - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic zwitterion - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 345.150 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 343.991 Da
• Monoisotopic Mass: 343.991 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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