KU4

2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

Created:	2017-06-27
Last modified:	2018-01-03

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2 entries where KU4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	12

2D diagram of KU4

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Chemical Component Summary
Name	2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenoxyethyl)-1~{H}-pyrimidine-4-carboxamide
Formula	C₂₆ H₂₇ Cl N₄ O₅
Molecular Weight	510.969
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
SMILES	CACTVS	3.385	OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4ccccc4Cl)O
Canonical SMILES	CACTVS	3.385	OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O
InChI	InChI	1.03	InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1
InChIKey	InChI	1.03	KNLWMGHUBQQSMB-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	131953458, 135567351

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