About 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58407980) has the molecular formula C18H19Cl2FN4O4Si
and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 58407980 |
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| Molecular Formula | C18H19Cl2FN4O4Si |
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| Molecular Weight | 473.36 g/mol |
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| Exact Mass | 472.05 |
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| IUPAC Name | 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3cc(F)cc([N+](=O)[O-])c3)nc(Cl)nc21 |
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| InChI | InChI=1S/C18H19Cl2FN4O4Si/c1-30(2,3)5-4-28-10-24-9-14(19)15-16(24)22-18(20)23-17(15)29-13-7-11(21)6-12(8-13)25(26)27/h6-9H,4-5,10H2,1-3H3 |
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| InChIKey | FPOJHSXCEZNJIS-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 92.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.36 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 0 |
| 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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 58407980) is 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3cc(F)cc([N+](=O)[O-])c3)nc(Cl)nc21.
What is the InChIKey of 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is FPOJHSXCEZNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN4O4Si/c1-30(2,3)5-4-28-10-24-9-14(19)15-16(24)22-18(20)23-17(15)29-13-7-11(21)6-12(8-13)25(26)27/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 473.36 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58407980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).