ISDA: 9V6D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EQY

IUPAC Name: 5-[6-chloranyl-5-(2-phenylethoxy)pyridazin-3-yl]-1~{H}-pyrimidine-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cc(-c2cc(OCCc3ccccc3)cnn2)c(=O)[nH]1

InChI: InChI=1S/C16H14N4O3/c21-15-13(10-17-16(22)19-15)14-8-12(9-18-20-14)23-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H2,17,19,21,22)

InChI Key: PJTUJWMUIFNEFG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H13 Cl N4 O3

Molecular weight: 344.752

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[6-chloranyl-5-(2-phenylethoxy)pyridazin-3-yl]-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H13ClN4O3/c17-14-13(24-7-6-10-4-2-1-3-5-10)8-12(20-21-14)11-9-18-16(23)19-15(11)22/h1-5,8-9H,6-7H2,(H2,18,19,22,23)
InChIKey	InChI	1.06	HVHFJPIEIYNMJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1nnc(cc1OCCc2ccccc2)C3=CNC(=O)NC3=O
SMILES	CACTVS	3.385	Clc1nnc(cc1OCCc2ccccc2)C3=CNC(=O)NC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCOc2cc(nnc2Cl)C3=CNC(=O)NC3=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCOc2cc(nnc2Cl)C3=CNC(=O)NC3=O