About [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate
[5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 135069270) has the molecular formula C28H40N2O5Si
and a molecular weight of 512.72 g/mol. Its IUPAC name is [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate |
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| PubChem CID | 135069270 |
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| Molecular Formula | C28H40N2O5Si |
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| Molecular Weight | 512.72 g/mol |
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| Exact Mass | 512.27 |
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| IUPAC Name | [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate |
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| SMILES | CC(=O)c1cc(OC(=O)C(C)(C)C)c([Si](c2ncccn2)(C(C)C)C(C)C)c(OC(=O)C(C)(C)C)c1 |
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| InChI | InChI=1S/C28H40N2O5Si/c1-17(2)36(18(3)4,26-29-13-12-14-30-26)23-21(34-24(32)27(6,7)8)15-20(19(5)31)16-22(23)35-25(33)28(9,10)11/h12-18H,1-11H3 |
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| InChIKey | KVYMRZJYHMRHNM-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.72 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate (CID 135069270) is [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate is CC(=O)c1cc(OC(=O)C(C)(C)C)c([Si](c2ncccn2)(C(C)C)C(C)C)c(OC(=O)C(C)(C)C)c1.
What is the InChIKey of [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is KVYMRZJYHMRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5Si/c1-17(2)36(18(3)4,26-29-13-12-14-30-26)23-21(34-24(32)27(6,7)8)15-20(19(5)31)16-22(23)35-25(33)28(9,10)11/h12-18H,1-11H3.
What are the key properties of [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate?
[5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 512.72 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135069270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).