6-bromo-N-(3-chlorophenyl)quinazolin-4-amine , CAS No.B668443

CAS: B668443 Cat. No.: B668443 Molecular Weight: 334.6

Synonyms

6-bromo-N-(3-chlorophenyl)quinazolin-4-amine | ChemDiv1_028574 | Neuro1_000364 | Oprea1_590274 | MLS000572427 | cid_720635 | HMS668C18 | HMS2493B23 | BDBM50311887 | STK965864 | AKOS002348868 | PD182866 | SMR000194385 | EU-0077259 | 6-bromo-N-(3-chlorophen

Storage

Room temperature

Specifications

Synonyms

6-bromo-N-(3-chlorophenyl)quinazolin-4-amine | ChemDiv1_028574 | Neuro1_000364 | Oprea1_590274 | MLS000572427 | cid_720635 | HMS668C18 | HMS2493B23 | BDBM50311887 | STK965864 | AKOS002348868 | PD182866 | SMR000194385 | EU-0077259 | 6-bromo-N-(3-chlorophen

Storage

Room temperature

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)NC2=NC=NC3=C2C=C(C=C3)Br
• IUPAC Name: 6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
• InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
• INCHI: 1S/C14H9BrClN3/c15-9-4-5-13-12(6-9)14(18-8-17-13)19-11-3-1-2-10(16)7-11/h1-8H,(H,17,18,19)
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)NC2=NC=NC3=C2C=C(C=C3)Br
• Molecular Weight: 334.6
• Reaxy-Rn: 18440585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18440585&ln=

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 Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Aryl bromides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Azacycle - Organochloride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

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PRNP Tchem Prion protein (409 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 334.600 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 332.967 Da
• Monoisotopic Mass: 332.967 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 304.000
• 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