73X

5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine

Created:	2016-08-19
Last modified:	2016-09-28

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1 entries where 73X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

2D diagram of 73X

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Chemical Component Summary
Name	5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
Formula	C₁₄ H₁₆ Cl₂ N₆
Molecular Weight	339.223
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N
SMILES	CACTVS	3.385	Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
SMILES	OpenEye OEToolkits	2.0.5	c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
Canonical SMILES	CACTVS	3.385	Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
Canonical SMILES	OpenEye OEToolkits	2.0.5	c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
InChI	InChI	1.03	InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKey	InChI	1.03	YYBKNWXCJMWHIP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3953069
PubChem	122164615
ChEMBL	CHEMBL3953069

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.