About 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68845627) has the molecular formula C28H32N4O3Si
and a molecular weight of 500.68 g/mol. Its IUPAC name is 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
Molecular Properties
| Compound Name | 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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| PubChem CID | 68845627 |
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| Molecular Formula | C28H32N4O3Si |
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| Molecular Weight | 500.68 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile |
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| SMILES | C[Si](C)(C)CCOCn1cnc2c(C#N)c(-c3ccccc3)n(CCCOc3ccccc3)c2c1=O |
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| InChI | InChI=1S/C28H32N4O3Si/c1-36(2,3)18-17-34-21-31-20-30-25-24(19-29)26(22-11-6-4-7-12-22)32(27(25)28(31)33)15-10-16-35-23-13-8-5-9-14-23/h4-9,11-14,20H,10,15-18,21H2,1-3H3 |
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| InChIKey | CCMDXVPLKIUPFY-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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| TPSA | 82.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.68 |
| LogP ≤ 5 | 5.52 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68845627) is 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is C[Si](C)(C)CCOCn1cnc2c(C#N)c(-c3ccccc3)n(CCCOc3ccccc3)c2c1=O.
What is the InChIKey of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is CCMDXVPLKIUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3Si/c1-36(2,3)18-17-34-21-31-20-30-25-24(19-29)26(22-11-6-4-7-12-22)32(27(25)28(31)33)15-10-16-35-23-13-8-5-9-14-23/h4-9,11-14,20H,10,15-18,21H2,1-3H3.
What are the key properties of 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 500.68 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(3-phenoxypropyl)-6-phenyl-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68845627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).