5CO

5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

Created:2011-07-06
Last modified:  2011-07-06

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count59
Aromatic Bond Count6
2D diagram of 5CO

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Chemical Component Summary

Name5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)5-chloranyl-4-ethyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-one
FormulaC20 H27 Cl N4 O4 S
Molecular Weight454.971
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2cc(C1=NC(=C(Cl)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
SMILESCACTVS3.370CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
SMILESOpenEye OEToolkits1.7.2CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Cl)CC)S(=O)(=O)N3CCN(CC3)C
Canonical SMILESCACTVS3.370 CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
Canonical SMILESOpenEye OEToolkits1.7.2 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Cl)CC)S(=O)(=O)N3CCN(CC3)C
InChIInChI1.03 InChI=1S/C20H27ClN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
InChIKeyInChI1.03 HVJOKVUJWQTZFF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1915518
PubChem 135566575, 46836127
ChEMBL CHEMBL1915518