methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

C25H37ClN4O5Si2 — CID 68680030

IUPACmethyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc(Cl)nn(COCC[Si](C)(C)C)c1=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C25H37ClN4O5Si2/c1-33-25(32)18-8-9-21-20(14-18)27-23(29(21)16-34-10-12-36(2,3)4)19-15-22(26)28-30(24(19)31)17-35-11-13-37(5,6)7/h8-9,14-15H,10-13,16-17H2,1-7H3
InChIKeyQYNNGUZWOFWOFM-UHFFFAOYSA-N
MW565.22 g/mol
LogP5.32
Rot. Bonds12

About methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate

methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (PubChem CID 68680030) has the molecular formula C25H37ClN4O5Si2 and a molecular weight of 565.22 g/mol. Its IUPAC name is methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
PubChem CID68680030
Molecular FormulaC25H37ClN4O5Si2
Molecular Weight565.22 g/mol
Exact Mass564.20
IUPAC Namemethyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc(Cl)nn(COCC[Si](C)(C)C)c1=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C25H37ClN4O5Si2/c1-33-25(32)18-8-9-21-20(14-18)27-23(29(21)16-34-10-12-36(2,3)4)19-15-22(26)28-30(24(19)31)17-35-11-13-37(5,6)7/h8-9,14-15H,10-13,16-17H2,1-7H3
InChIKeyQYNNGUZWOFWOFM-UHFFFAOYSA-N
XLogP5.32
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.22
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate (CID 68680030) is methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cc(Cl)nn(COCC[Si](C)(C)C)c1=O)n2COCC[Si](C)(C)C.
What is the InChIKey of methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
The InChIKey is QYNNGUZWOFWOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O5Si2/c1-33-25(32)18-8-9-21-20(14-18)27-23(29(21)16-34-10-12-36(2,3)4)19-15-22(26)28-30(24(19)31)17-35-11-13-37(5,6)7/h8-9,14-15H,10-13,16-17H2,1-7H3.
What are the key properties of methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate?
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate has a molecular weight of 565.22 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 68680030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).