Structural Complex
Chemical ID: A1DEX
IUPAC Name: N-{4,5-dichloro-2-[4-(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 H19 Cl2 N5 O4
Molecular weight: 452.291
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[2-[4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]piperazin-1-yl]-4,5-bis(chloranyl)phenyl]cyclopropanecarboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NC(=O)C1CC1
InChI InChI 1.06 InChI=1S/C19H19Cl2N5O4/c20-11-7-13(22-17(28)10-1-2-10)15(8-12(11)21)25-3-5-26(6-4-25)18(29)14-9-16(27)24-19(30)23-14/h7-10H,1-6H2,(H,22,28)(H2,23,24,27,30)
InChIKey InChI 1.06 SKIDNTZAVFMLAC-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1cc(NC(=O)C2CC2)c(cc1Cl)N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES CACTVS 3.385 Clc1cc(NC(=O)C2CC2)c(cc1Cl)N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)NC(=O)C4CC4
SMILES OpenEye OEToolkits 3.1.0.0 c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)NC(=O)C4CC4
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