46A

N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine

Created:	2010-08-03
Last modified:	2011-06-04

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1 entries where 46A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	25

2D diagram of 46A

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Chemical Component Summary
Name	N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
Systematic Name (OpenEye OEToolkits)	N-butyl-4,6-dimethyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
Formula	C₂₄ H₂₇ N₇
Molecular Weight	413.518
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nnn1)c2c(cccc2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC
SMILES	CACTVS	3.370	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
SMILES	OpenEye OEToolkits	1.7.0	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
Canonical SMILES	CACTVS	3.370	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
InChI	InChI	1.03	InChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)
InChIKey	InChI	1.03	ZSQBWJVNWXAGKO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	15658026
ChEMBL	CHEMBL90825

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