About 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 10122495) has the molecular formula C36H35N5O6S
and a molecular weight of 665.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide |
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| PubChem CID | 10122495 |
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| Molecular Formula | C36H35N5O6S |
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| Molecular Weight | 665.77 g/mol |
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| Exact Mass | 665.23 |
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| IUPAC Name | 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-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#CCOCc1ccccc1 |
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| InChI | InChI=1S/C36H35N5O6S/c1-36(2,3)27-17-19-28(20-18-27)48(42,43)41-32-31(47-30-16-9-8-15-29(30)44-4)35(40-34(39-32)33-37-21-12-22-38-33)46-24-11-10-23-45-25-26-13-6-5-7-14-26/h5-9,12-22H,23-25H2,1-4H3,(H,39,40,41) |
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| InChIKey | IQDOAXKPCZHWTO-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 134.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 665.77 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 10122495) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOCc1ccccc1.
What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is IQDOAXKPCZHWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O6S/c1-36(2,3)27-17-19-28(20-18-27)48(42,43)41-32-31(47-30-16-9-8-15-29(30)44-4)35(40-34(39-32)33-37-21-12-22-38-33)46-24-11-10-23-45-25-26-13-6-5-7-14-26/h5-9,12-22H,23-25H2,1-4H3,(H,39,40,41).
What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 665.77 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(4-phenylmethoxybut-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10122495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).