KU0

2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide

Created:2017-06-27
Last modified:  2017-12-27

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of KU0

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Chemical Component Summary

Name2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)2-[(2~{S})-1-[3,5-bis(chloranyl)pyridin-4-yl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-[2-(phenylsulfonyl)ethyl]-1~{H}-pyrimidine-4-carboxamide
FormulaC23 H21 Cl2 N5 O6 S
Molecular Weight566.414
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(Cl)cncc(c1C(N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2)(=O)=O)N=3)=O)=O)Cl
SMILESCACTVS3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cncc4Cl)Cl)O
Canonical SMILESCACTVS3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cncc4Cl)Cl)O
InChIInChI1.03 InChI=1S/C23H21Cl2N5O6S/c24-14-11-26-12-15(25)17(14)23(34)30-9-4-7-16(30)20-28-18(19(31)22(33)29-20)21(32)27-8-10-37(35,36)13-5-2-1-3-6-13/h1-3,5-6,11-12,16,31H,4,7-10H2,(H,27,32)(H,28,29,33)/t16-/m0/s1
InChIKeyInChI1.03 YFLBJSGKKSRTGS-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 135567348, 131953471