5ME

3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide

Created:	2012-09-19
Last modified:	2013-06-19

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1 entries where 5ME is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	12

2D diagram of 5ME

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Chemical Component Summary
Name	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)	3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide
Formula	C₁₈ H₁₈ N₄ O₂
Molecular Weight	322.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
SMILES	CACTVS	3.370	C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
Canonical SMILES	CACTVS	3.370	C[C@@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
InChI	InChI	1.03	InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
InChIKey	InChI	1.03	HWTVYWVFOWWESR-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3092538
PubChem	9107457, 135566762
ChEMBL	CHEMBL3092538

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