ISDA: 6Y8I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OGE

IUPAC Name: 1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H10 Br N3 O2

Molecular weight: 260.088

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C8H10BrN3O2/c9-6-1-2-7(11-5-6)12-8(14)10-3-4-13/h1-2,5,13H,3-4H2,(H2,10,11,12,14)
InChIKey	InChI	1.03	DWHYNYBZZGQFNY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCNC(=O)Nc1ccc(Br)cn1
SMILES	CACTVS	3.385	OCCNC(=O)Nc1ccc(Br)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ncc1Br)NC(=O)NCCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1Br)NC(=O)NCCO

Chemical Database Mapping

Database	Reference ID
PubChem	75456095
ZINC	ZINC000096013059