Structural Complex
Chemical ID: A1DEY
IUPAC Name: N-{4,5-dichloro-2-[4-(5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1)C1CC1
InChI: InChI=1S/C19H21N5O4/c25-16-11-14(21-19(28)22-16)18(27)24-9-7-23(8-10-24)15-4-2-1-3-13(15)20-17(26)12-5-6-12/h1-4,11-12H,5-10H2,(H,20,26)(H2,21,22,25,28)
InChI Key: UZGZKSZLJYLEJZ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C19 H18 Cl2 F N5 O4
Molecular weight: 470.282
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{4,5-dichloro-2-[4-(5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[4,5-bis(chloranyl)-2-[4-[[5-fluoranyl-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]piperazin-1-yl]phenyl]cyclopropanecarboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(C=1NC(=O)NC(=O)C=1F)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NC(=O)C1CC1
InChI InChI 1.06 InChI=1S/C19H18Cl2FN5O4/c20-10-7-12(23-16(28)9-1-2-9)13(8-11(10)21)26-3-5-27(6-4-26)18(30)15-14(22)17(29)25-19(31)24-15/h7-9H,1-6H2,(H,23,28)(H2,24,25,29,31)
InChIKey InChI 1.06 NHGKYYDSTRQOHZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)cc3NC(=O)C4CC4
SMILES CACTVS 3.385 FC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)cc3NC(=O)C4CC4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CC4
SMILES OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=C(C(=O)NC(=O)N3)F)NC(=O)C4CC4
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