About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 21041372) has the molecular formula C28H30BrN7O7S
and a molecular weight of 688.56 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine |
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| PubChem CID | 21041372 |
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| Molecular Formula | C28H30BrN7O7S |
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| Molecular Weight | 688.56 g/mol |
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| Exact Mass | 687.11 |
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| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1 |
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| InChI | InChI=1S/C28H30BrN7O7S/c1-39-22-9-5-6-10-23(22)43-24-25(35-44(37,38)32-17-20-7-3-2-4-8-20)33-27(36-11-13-40-14-12-36)34-26(24)41-15-16-42-28-30-18-21(29)19-31-28/h2-10,18-19,32H,11-17H2,1H3,(H,33,34,35) |
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| InChIKey | SENIALTXHXJCNY-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 159.15 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 | 688.56 |
| LogP ≤ 5 | 3.57 |
| 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-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine (CID 21041372) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is SENIALTXHXJCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN7O7S/c1-39-22-9-5-6-10-23(22)43-24-25(35-44(37,38)32-17-20-7-3-2-4-8-20)33-27(36-11-13-40-14-12-36)34-26(24)41-15-16-42-28-30-18-21(29)19-31-28/h2-10,18-19,32H,11-17H2,1H3,(H,33,34,35).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 688.56 g/mol, XLogP of 3.57, 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-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 21041372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).