ISDA: 29OK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J3E

IUPAC Name: N-[(2-bromanyl-5-sulfamoyl-phenyl)methyl]-2-(iminomethyl)pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccncn1

InChI: InChI=1S/C12H11N3O/c16-12(11-6-7-13-9-15-11)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,14,16)

InChI Key: PCWIYLNLMFSPLJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 Br N5 O3 S

Molecular weight: 398.235

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(2-bromanyl-5-sulfamoyl-phenyl)methyl]-2-(iminomethyl)pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H12BrN5O3S/c14-10-2-1-9(23(16,21)22)5-8(10)7-18-13(20)11-3-4-17-12(6-15)19-11/h1-6,15H,7H2,(H,18,20)(H2,16,21,22)/b15-6-
InChIKey	InChI	1.06	AAJIHDJOWDOBFZ-UUASQNMZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(Br)c(CNC(=O)c2ccnc(C=N)n2)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(Br)c(CNC(=O)c2ccnc(C=N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C\c1nccc(n1)C(=O)NCc2cc(ccc2Br)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)CNC(=O)c2ccnc(n2)C=N)Br