25U

6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

Created:	2013-05-01
Last modified:	2013-10-09

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2 entries where 25U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	18

2D diagram of 25U

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Chemical Component Summary
Name	6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
Formula	C₁₉ H₁₈ N₆
Molecular Weight	330.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3
Canonical SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3
InChI	InChI	1.03	InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
InChIKey	InChI	1.03	UEZKDWYIIOOENX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3644523
PubChem	71737834
ChEMBL	CHEMBL3644523

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.