ISDA: 9XJW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E0J

IUPAC Name: 2-[[2-(4-bromophenyl)-6-methyl-pyrimidin-4-yl]amino]ethanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ncccn2)cc1

InChI: InChI=1S/C10H8N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-8H

InChI Key: OXPDQFOKSZYEMJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 Br N3 O

Molecular weight: 308.174

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[2-(4-bromophenyl)-6-methyl-pyrimidin-4-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14BrN3O/c1-9-8-12(15-6-7-18)17-13(16-9)10-2-4-11(14)5-3-10/h2-5,8,18H,6-7H2,1H3,(H,15,16,17)
InChIKey	InChI	1.06	DUKPGOOUJNUIOI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NCCO)nc(n1)c2ccc(Br)cc2
SMILES	CACTVS	3.385	Cc1cc(NCCO)nc(n1)c2ccc(Br)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)c2ccc(cc2)Br)NCCO
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)c2ccc(cc2)Br)NCCO

Chemical Database Mapping