Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	N-arylpiperazines
Alternative Parents	Dialkylarylamines N-methylpiperazines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N-arylpiperazine - Dialkylarylamine - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Imidolactam - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Amine - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
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

3D Structure

Associated Targets(Human)

HRH4 Tchem Histamine H4 receptor (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HRH3 Tclin Histamine H3 receptor (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HRH3 Tclin Histamine H3 receptor (10389 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	193.250 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	193.133 Da
Monoisotopic Mass	193.133 Da
Topological Polar Surface Area	58.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	178.000
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

Solution Calculators

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

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Reviews

Canonical Smiles	CN1CCN(CC1)C2=NC(=NC=C2)N
IUPAC Name	4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
InChIKey	XEKHYAPKOUIALX-UHFFFAOYSA-N
INCHI	1S/C9H15N5/c1-13-4-6-14(7-5-13)8-2-3-11-9(10)12-8/h2-3H,4-7H2,1H3,(H2,10,11,12)
Isomeric SMILES	CN1CCN(CC1)C2=NC(=NC=C2)N
PubChem CID	25128833
Molecular Weight	193.25

4-(4-Methylpiperazin-1-YL)pyrimidin-2-amine , CAS No.856973-81-4

Specifications