ISDA: 9VPH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ES5

IUPAC Name: 5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-fluoranylpyridin-3-yl)-6-(4-fluorophenyl)-1~{H}-pyrimidine-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)c(=O)n1-c1cccnc1

InChI: InChI=1S/C21H15N3O2/c25-20-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)23-21(26)24(20)17-12-7-13-22-14-17/h1-14H,(H,23,26)

InChI Key: DFSBTUJOJNJULN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H11 Cl F3 N3 O2

Molecular weight: 429.779

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-fluoranylpyridin-3-yl)-6-(4-fluorophenyl)-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H11ClF3N3O2/c22-16-7-12(3-6-17(16)25)18-19(11-1-4-13(23)5-2-11)27-21(30)28(20(18)29)15-8-14(24)9-26-10-15/h1-10H,(H,27,30)
InChIKey	InChI	1.06	GPYZTFPUBLGSDV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C2=C(C(=O)N(C(=O)N2)c3cncc(F)c3)c4ccc(F)c(Cl)c4
SMILES	CACTVS	3.385	Fc1ccc(cc1)C2=C(C(=O)N(C(=O)N2)c3cncc(F)c3)c4ccc(F)c(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C(C(=O)N(C(=O)N2)c3cc(cnc3)F)c4ccc(c(c4)Cl)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C(C(=O)N(C(=O)N2)c3cc(cnc3)F)c4ccc(c(c4)Cl)F)F