N-Methyl-6-nitroquinazolin-4-amine , CAS No.51687-07-1

CAS: 51687-07-1 Cat. No.: N943529 Molecular Weight: 204.190

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNC1=NC=NC2=C1C=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-methyl-6-nitroquinazolin-4-amine
• InChIKey: WPJLCSIYPRDCSP-UHFFFAOYSA-N
• INCHI: 1S/C9H8N4O2/c1-10-9-7-4-6(13(14)15)2-3-8(7)11-5-12-9/h2-5H,1H3,(H,10,11,12)
• Molecular Weight: 204.190

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: Nitroaromatic compounds Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organic salt - Organic oxygen compound - Amine - Organonitrogen compound - 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: 204.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.065 Da
• Monoisotopic Mass: 204.065 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 243.000
• 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