Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Quinazolines
Direct Parent	Quinazolinamines
Alternative Parents	Phenol ethers Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinazolinamine - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
Descripción	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
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

Estructura 3D

Objetivos asociados (humanos)

KCNH2 Tclin HERG (29587 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

dengue virus type 1 (258 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Sensibilidad	light sensitive
Peso molecular	232.280 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	232.132 Da
Monoisotopic Mass	232.132 Da
Topological Polar Surface Area	87.100 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	266.000
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

Calculadoras de soluciones

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reseñas

Sonrisas canónicas	CC(C)(C)OC1=CC=CC2=C1C(=NC(=N2)N)N
IUPAC Name	5-[(2-methylpropan-2-yl)oxy]quinazoline-2,4-diamine
InChIKey	JQHKDYFLRJIBLX-UHFFFAOYSA-N
INCHI	1S/C12H16N4O/c1-12(2,3)17-8-6-4-5-7-9(8)10(13)16-11(14)15-7/h4-6H,1-3H3,(H4,13,14,15,16)
Isómeros SMILES	CC(C)(C)OC1=CC=CC2=C1C(=NC(=N2)N)N
Peso molecular	232.28
Reaxy-Rn	15806866
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15806866&ln=

Descripción general

Specifications