methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate

C28H26Cl2N4O4SSi — CID 69033507

IUPACmethyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(-c2nc(-c3ccnc(SC)n3)c(-c3cccc(C#C[Si](C)(C)C)c3)n2O)c(Cl)c1
InChIInChI=1S/C28H26Cl2N4O4SSi/c1-37-23(35)16-38-19-14-20(29)24(21(30)15-19)27-33-25(22-9-11-31-28(32-22)39-2)26(34(27)36)18-8-6-7-17(13-18)10-12-40(3,4)5/h6-9,11,13-15,36H,16H2,1-5H3
InChIKeyBFMOEETVJQHZBY-UHFFFAOYSA-N
MW613.60 g/mol
LogP6.72
Rot. Bonds7

About methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate (PubChem CID 69033507) has the molecular formula C28H26Cl2N4O4SSi and a molecular weight of 613.60 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate
PubChem CID69033507
Molecular FormulaC28H26Cl2N4O4SSi
Molecular Weight613.60 g/mol
Exact Mass612.08
IUPAC Namemethyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(Cl)c(-c2nc(-c3ccnc(SC)n3)c(-c3cccc(C#C[Si](C)(C)C)c3)n2O)c(Cl)c1
InChIInChI=1S/C28H26Cl2N4O4SSi/c1-37-23(35)16-38-19-14-20(29)24(21(30)15-19)27-33-25(22-9-11-31-28(32-22)39-2)26(34(27)36)18-8-6-7-17(13-18)10-12-40(3,4)5/h6-9,11,13-15,36H,16H2,1-5H3
InChIKeyBFMOEETVJQHZBY-UHFFFAOYSA-N
XLogP6.72
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate (CID 69033507) is methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate is COC(=O)COc1cc(Cl)c(-c2nc(-c3ccnc(SC)n3)c(-c3cccc(C#C[Si](C)(C)C)c3)n2O)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate?
The InChIKey is BFMOEETVJQHZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4SSi/c1-37-23(35)16-38-19-14-20(29)24(21(30)15-19)27-33-25(22-9-11-31-28(32-22)39-2)26(34(27)36)18-8-6-7-17(13-18)10-12-40(3,4)5/h6-9,11,13-15,36H,16H2,1-5H3.
What are the key properties of methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate?
methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate has a molecular weight of 613.60 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)-5-[3-(2-trimethylsilylethynyl)phenyl]imidazol-2-yl]phenoxy]acetate is sourced from PubChem (CID 69033507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).