About (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 10530396) has the molecular formula C26H25N5O6S
and a molecular weight of 535.58 g/mol. Its IUPAC name is (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide.
Molecular Properties
| Compound Name | (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide |
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| PubChem CID | 10530396 |
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| Molecular Formula | C26H25N5O6S |
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| Molecular Weight | 535.58 g/mol |
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| Exact Mass | 535.15 |
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| IUPAC Name | (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCCO |
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| InChI | InChI=1S/C26H25N5O6S/c1-35-20-11-5-6-12-21(20)37-22-23(31-38(33,34)18-13-19-9-3-2-4-10-19)29-25(24-27-14-7-15-28-24)30-26(22)36-17-8-16-32/h2-7,9-15,18,32H,8,16-17H2,1H3,(H,29,30,31)/b18-13+ |
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| InChIKey | VGFYYUSSSDDXGO-QGOAFFKASA-N |
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| XLogP | 3.91 |
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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 | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.58 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide (CID 10530396) is (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCCO.
What is the InChIKey of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is VGFYYUSSSDDXGO-QGOAFFKASA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-35-20-11-5-6-12-21(20)37-22-23(31-38(33,34)18-13-19-9-3-2-4-10-19)29-25(24-27-14-7-15-28-24)30-26(22)36-17-8-16-32/h2-7,9-15,18,32H,8,16-17H2,1H3,(H,29,30,31)/b18-13+.
What are the key properties of (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide?
(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 10530396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).