ISDA: 9RV0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJR

IUPAC Name: 4-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-6-(sulfamoylamino)pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cncnc2OCCOc2ncccn2)cc1

InChI: InChI=1S/C16H14N4O2/c1-2-5-13(6-3-1)14-11-17-12-20-15(14)21-9-10-22-16-18-7-4-8-19-16/h1-8,11-12H,9-10H2

InChI Key: YAEVRXVKDRSRAX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H14 Br2 N6 O4 S

Molecular weight: 546.193

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[2-(5-bromanylpyrimidin-2-yl)oxyethoxy]-5-(4-bromophenyl)-6-(sulfamoylamino)pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
InChIKey	InChI	1.06	DKULOVKANLVDEA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3
SMILES	CACTVS	3.385	N[S](=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)N)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)N)Br