N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinazolin-4-amine , CAS No.882084-02-8

CAS: 882084-02-8 Cat. No.: N935101 Molecular Weight: 324.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC3=NC=NC4=C3C=C(C=C4)[N+](=O)[O-]
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-nitroquinazolin-4-amine
• InChIKey: JAJWDKCYZZECTB-UHFFFAOYSA-N
• INCHI: 1S/C16H12N4O4/c21-20(22)11-2-3-13-12(8-11)16(18-9-17-13)19-10-1-4-14-15(7-10)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,17,18,19)
• Molecular Weight: 324.290

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: Benzo-1,4-dioxanes Nitroaromatic compounds Alkyl aryl ethers Aminopyrimidines and derivatives Para dioxins Benzenoids Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzo-1,4-dioxane - Benzodioxane - Nitroaromatic compound - Alkyl aryl ether - Aminopyrimidine - Para-dioxin - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic zwitterion - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 324.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 324.086 Da
• Monoisotopic Mass: 324.086 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 460.000
• 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