Canonical Smiles	C1=CC=C(C=C1)CC2=C(C(=NC(=N2)CC3=CC=CC=C3)N)C4=CC=CC=C4
IUPAC Name	2,6-dibenzyl-5-phenylpyrimidin-4-amine
InChIKey	YYHHGERFHBNSHG-UHFFFAOYSA-N
INCHI	1S/C24H21N3/c25-24-23(20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)26-22(27-24)17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H2,25,26,27)
Isomeric SMILES	C1=CC=C(C=C1)CC2=C(C(=NC(=N2)CC3=CC=CC=C3)N)C4=CC=CC=C4
Molecular Weight	351.4
Reaxy-Rn	313823
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=313823&ln=

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

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	Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aminopyrimidine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A498 (42825 Activities)

Molecular Weight	351.400 g/mol
XLogP3	5.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	351.174 Da
Monoisotopic Mass	351.174 Da
Topological Polar Surface Area	51.800 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	421.000
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

Pyrimidine, 4-amino-2,6-dibenzyl-5-phenyl- , CAS No.6307-01-3

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📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

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