4VR

2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Created:	2015-06-08
Last modified:	2015-07-01

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1 entries where 4VR 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	11

2D diagram of 4VR

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Chemical Component Summary
Name	2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Systematic Name (OpenEye OEToolkits)	2-[(4-bromophenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Formula	C₁₅ H₁₆ Br N₅ O
Molecular Weight	362.224
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1
SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1
Canonical SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1
InChI	InChI	1.03	InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)
InChIKey	InChI	1.03	XWQCDOISHBZRCV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3617092
PubChem	3520857
ChEMBL	CHEMBL3617092

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.