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N-benzyl-N-methyl-2-(4-nitrophenyl)quinazolin-4-amine , CAS No.N668651
Molecular Weight: 370.4
PubChem CID:
1566144
Basic Description
Synonyms
N-benzyl-N-methyl-2-(4-nitrophenyl)quinazolin-4-amine | MLS000575071 | Neuro1_000431 | Oprea1_028599 | Oprea1_067960 | HMS2335J10 | KUC104465N | KSC-1-235 | STK850512 | AKOS001658997 | SMR000196304 | SR-01000488603 | SR-01000488603-1 | N-benzyl-N-methyl-2
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Quinazolines
Direct Parent
Quinazolinamines
Alternative Parents
Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Benzylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinazolinamine - Nitrobenzene - Nitroaromatic compound - Benzylamine - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-benzyl-N-methyl-2-(4-nitrophenyl)quinazolin-4-amine
INCHI
InChI=1S/C22H18N4O2/c1-25(15-16-7-3-2-4-8-16)22-19-9-5-6-10-20(19)23-21(24-22)17-11-13-18(14-12-17)26(27)28/h2-14H,15H2,1H3
InChIKey
DPDLOPIWFGQFOR-UHFFFAOYSA-N
Smiles
CN(CC1=CC=CC=C1)C2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)[N+](=O)[O-]
Isomeric SMILES
CN(CC1=CC=CC=C1)C2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)[N+](=O)[O-]
Molecular Weight
370.4
Reaxy-Rn
24902226
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24902226&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
370.400 g/mol
XLogP3
5.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
370.143 Da
Monoisotopic Mass
370.143 Da
Topological Polar Surface Area
74.800 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
511.000
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
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