About 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one
7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one (PubChem CID 165405934) has the molecular formula C21H29BrClN5O3Si
and a molecular weight of 542.94 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one.
Molecular Properties
| Compound Name | 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one |
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| PubChem CID | 165405934 |
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| Molecular Formula | C21H29BrClN5O3Si |
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| Molecular Weight | 542.94 g/mol |
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| Exact Mass | 541.09 |
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| IUPAC Name | 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one |
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| SMILES | CC(NCCOc1c(Cl)c(Br)cc2nc[nH]c(=O)c12)c1cn(COCC[Si](C)(C)C)cn1 |
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| InChI | InChI=1S/C21H29BrClN5O3Si/c1-14(17-10-28(12-27-17)13-30-7-8-32(2,3)4)24-5-6-31-20-18-16(9-15(22)19(20)23)25-11-26-21(18)29/h9-12,14,24H,5-8,13H2,1-4H3,(H,25,26,29) |
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| InChIKey | VIRUZUWLDLNXFH-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 94.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.94 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 2 |
| 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 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one (CID 165405934) is 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one is CC(NCCOc1c(Cl)c(Br)cc2nc[nH]c(=O)c12)c1cn(COCC[Si](C)(C)C)cn1.
What is the InChIKey of 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one?
The InChIKey is VIRUZUWLDLNXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrClN5O3Si/c1-14(17-10-28(12-27-17)13-30-7-8-32(2,3)4)24-5-6-31-20-18-16(9-15(22)19(20)23)25-11-26-21(18)29/h9-12,14,24H,5-8,13H2,1-4H3,(H,25,26,29).
What are the key properties of 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one?
7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one has a molecular weight of 542.94 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-5-[2-[1-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethylamino]ethoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 165405934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).