2-N-(3-chlorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine , CAS No.431884-01-4

CAS: 431884-01-4 Cat. No.: N1040187 Molecular Weight: 350.800

Storage

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NC(=N2)NC3=CC(=CC=C3)Cl)NCC4=CC=CO4
• IUPAC Name: 2-N-(3-chlorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
• InChIKey: KLRNKMZSARWWTH-UHFFFAOYSA-N
• INCHI: 1S/C19H15ClN4O/c20-13-5-3-6-14(11-13)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-15-7-4-10-25-15/h1-11H,12H2,(H2,21,22,23,24)
• Molecular Weight: 350.800

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 Secondary alkylarylamines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Aryl chloride - Benzenoid - Imidolactam - Heteroaromatic compound - Furan - Oxacycle - Secondary amine - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen 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: 350.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 350.093 Da
• Monoisotopic Mass: 350.093 Da
• Topological Polar Surface Area: 63.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 426.000
• 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