About [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate
[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate (PubChem CID 135067052) has the molecular formula C27H38N2O5Si
and a molecular weight of 498.70 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate |
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| PubChem CID | 135067052 |
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| Molecular Formula | C27H38N2O5Si |
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| Molecular Weight | 498.70 g/mol |
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| Exact Mass | 498.25 |
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| IUPAC Name | [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate |
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| SMILES | CC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)cc(C=O)cc1OC(=O)C(C)(C)C)C(C)C |
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| InChI | InChI=1S/C27H38N2O5Si/c1-17(2)35(18(3)4,25-28-12-11-13-29-25)22-20(33-23(31)26(5,6)7)14-19(16-30)15-21(22)34-24(32)27(8,9)10/h11-18H,1-10H3 |
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| InChIKey | IYPYQLJJWWJVLB-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 95.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.70 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate (CID 135067052) is [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate is CC(C)[Si](c1ncccn1)(c1c(OC(=O)C(C)(C)C)cc(C=O)cc1OC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate?
The InChIKey is IYPYQLJJWWJVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5Si/c1-17(2)35(18(3)4,25-28-12-11-13-29-25)22-20(33-23(31)26(5,6)7)14-19(16-30)15-21(22)34-24(32)27(8,9)10/h11-18H,1-10H3.
What are the key properties of [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate?
[3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate has a molecular weight of 498.70 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135067052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).