About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine (PubChem CID 71456863) has the molecular formula C28H25BrN8O6S
and a molecular weight of 681.53 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine |
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| PubChem CID | 71456863 |
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| Molecular Formula | C28H25BrN8O6S |
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| Molecular Weight | 681.53 g/mol |
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| Exact Mass | 680.08 |
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| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1 |
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| InChI | InChI=1S/C28H25BrN8O6S/c1-40-21-10-5-6-11-22(21)43-23-24(37-44(38,39)34-16-19-8-3-2-4-9-19)35-26(25-30-12-7-13-31-25)36-27(23)41-14-15-42-28-32-17-20(29)18-33-28/h2-13,17-18,34H,14-16H2,1H3,(H,35,36,37) |
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| InChIKey | MNRPBSOBVCAVNX-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 172.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.53 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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 N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine (CID 71456863) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
The InChIKey is MNRPBSOBVCAVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN8O6S/c1-40-21-10-5-6-11-22(21)43-23-24(37-44(38,39)34-16-19-8-3-2-4-9-19)35-26(25-30-12-7-13-31-25)36-27(23)41-14-15-42-28-32-17-20(29)18-33-28/h2-13,17-18,34H,14-16H2,1H3,(H,35,36,37).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine has a molecular weight of 681.53 g/mol, XLogP of 4.19, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 71456863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).