About 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10281606) has the molecular formula C29H29N5O6S
and a molecular weight of 575.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide |
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| PubChem CID | 10281606 |
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| Molecular Formula | C29H29N5O6S |
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| Molecular Weight | 575.65 g/mol |
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| Exact Mass | 575.18 |
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| IUPAC Name | 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCO |
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| InChI | InChI=1S/C29H29N5O6S/c1-29(2,3)20-12-14-21(15-13-20)41(36,37)34-25-24(40-23-11-6-5-10-22(23)38-4)28(39-19-8-7-18-35)33-27(32-25)26-30-16-9-17-31-26/h5-6,9-17,35H,18-19H2,1-4H3,(H,32,33,34) |
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| InChIKey | FPZOGKSKYWZFIO-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 145.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.65 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 10281606) is 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCO.
What is the InChIKey of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is FPZOGKSKYWZFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6S/c1-29(2,3)20-12-14-21(15-13-20)41(36,37)34-25-24(40-23-11-6-5-10-22(23)38-4)28(39-19-8-7-18-35)33-27(32-25)26-30-16-9-17-31-26/h5-6,9-17,35H,18-19H2,1-4H3,(H,32,33,34).
What are the key properties of 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 575.65 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10281606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).