Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Aminopyrimidines and derivatives
Alternative Parents	Aralkylamines Imidolactams Hydropyridines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aminopyrimidine - Aralkylamine - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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

DRD3 Tclin Dopamine D3 receptor (14368 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

Solubility	Soluble to 100 mM in Water and to 75 mM in DMSO
Molecular Weight	280.370 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	280.169 Da
Monoisotopic Mass	280.169 Da
Topological Polar Surface Area	55.000 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	362.000
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

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Reviews

Canonical Smiles	CC1=NC=C(C(=N1)N)CN2CCC(=CC2)C3=CC=CC=C3
IUPAC Name	2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidin-4-amine
InChIKey	KABDATZAOUSYES-UHFFFAOYSA-N
INCHI	1S/C17H20N4/c1-13-19-11-16(17(18)20-13)12-21-9-7-15(8-10-21)14-5-3-2-4-6-14/h2-7,11H,8-10,12H2,1H3,(H2,18,19,20)
Isomeric SMILES	CC1=NC=C(C(=N1)N)CN2CCC(=CC2)C3=CC=CC=C3
PubChem CID	16759175
Molecular Weight	353.29

Ro 10-5824 dihydrochloride , CAS No.189744-46-5

Overview