About 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide
5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (PubChem CID 153453959) has the molecular formula C26H33ClN6O2Si
and a molecular weight of 525.13 g/mol. Its IUPAC name is 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.
Molecular Properties
| Compound Name | 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide |
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| PubChem CID | 153453959 |
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| Molecular Formula | C26H33ClN6O2Si |
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| Molecular Weight | 525.13 g/mol |
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| Exact Mass | 524.21 |
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| IUPAC Name | 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide |
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| SMILES | CN(C)CCNC(=O)c1nc2cc(-c3cc(Cl)c4cnccc4n3)ccc2n1COCC[Si](C)(C)C |
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| InChI | InChI=1S/C26H33ClN6O2Si/c1-32(2)11-10-29-26(34)25-31-23-14-18(22-15-20(27)19-16-28-9-8-21(19)30-22)6-7-24(23)33(25)17-35-12-13-36(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,29,34) |
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| InChIKey | ZQWWKIHRWPUVIY-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.13 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The IUPAC name of 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide (CID 153453959) is 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide.
What is the SMILES notation for 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The canonical SMILES for 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc2cc(-c3cc(Cl)c4cnccc4n3)ccc2n1COCC[Si](C)(C)C.
What is the InChIKey of 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
The InChIKey is ZQWWKIHRWPUVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2Si/c1-32(2)11-10-29-26(34)25-31-23-14-18(22-15-20(27)19-16-28-9-8-21(19)30-22)6-7-24(23)33(25)17-35-12-13-36(3,4)5/h6-9,14-16H,10-13,17H2,1-5H3,(H,29,34).
What are the key properties of 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide?
5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide has a molecular weight of 525.13 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,6-naphthyridin-2-yl)-N-[2-(dimethylamino)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 153453959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).