potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C37H39KN4O5 — CID 59225472

IUPACpotassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCCc1nc(CC)n(-c2ccc(OC3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+]
InChIInChI=1S/C37H40N4O5.K/c1-5-9-33-32(22-25-12-14-26(15-13-25)30-10-7-8-11-31(30)35-39-37(43)46-40-35)36(42)41(34(6-2)38-33)27-16-18-28(19-17-27)45-29-20-23(3)44-24(4)21-29;/h7-8,10-19,23-24,29H,5-6,9,20-22H2,1-4H3,(H,39,40,43);/q;+1/p-1/t23-,24+,29?;
InChIKeyRPMVZSVLIDEZNC-UOCMHXGKSA-M
MW658.84 g/mol
LogP3.47
Rot. Bonds10

About potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59225472) has the molecular formula C37H39KN4O5 and a molecular weight of 658.84 g/mol. Its IUPAC name is potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

Compound Namepotassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
PubChem CID59225472
Molecular FormulaC37H39KN4O5
Molecular Weight658.84 g/mol
Exact Mass658.26
IUPAC Namepotassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCCc1nc(CC)n(-c2ccc(OC3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+]
InChIInChI=1S/C37H40N4O5.K/c1-5-9-33-32(22-25-12-14-26(15-13-25)30-10-7-8-11-31(30)35-39-37(43)46-40-35)36(42)41(34(6-2)38-33)27-16-18-28(19-17-27)45-29-20-23(3)44-24(4)21-29;/h7-8,10-19,23-24,29H,5-6,9,20-22H2,1-4H3,(H,39,40,43);/q;+1/p-1/t23-,24+,29?;
InChIKeyRPMVZSVLIDEZNC-UOCMHXGKSA-M
XLogP3.47
TPSA115.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate with MolForge

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Related Compounds

2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460879
sodium;3-[2-[4-[[1-(4-cyclobutyloxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053186
2-[4-[[2-(fluoromethyl)-1-[4-(4-hydroxycyclohexyl)oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70891792
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59469368
ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
CID 143886495
5-[[2-fluoro-4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-3-[4-(4-oxocyclohexyl)oxyphenyl]-6-propylpyrimidin-4-one
CID 143677158
2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460908
ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
CID 57460924
potassium;hydride;3-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173052936
potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59469386
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The IUPAC name of potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59225472) is potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.
What is the SMILES notation for potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The canonical SMILES for potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(CC)n(-c2ccc(OC3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+].
What is the InChIKey of potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The InChIKey is RPMVZSVLIDEZNC-UOCMHXGKSA-M. The full InChI is InChI=1S/C37H40N4O5.K/c1-5-9-33-32(22-25-12-14-26(15-13-25)30-10-7-8-11-31(30)35-39-37(43)46-40-35)36(42)41(34(6-2)38-33)27-16-18-28(19-17-27)45-29-20-23(3)44-24(4)21-29;/h7-8,10-19,23-24,29H,5-6,9,20-22H2,1-4H3,(H,39,40,43);/q;+1/p-1/t23-,24+,29?;.
What are the key properties of potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 658.84 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59225472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).