About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine (PubChem CID 21041370) has the molecular formula C24H22BrClN6O6S
and a molecular weight of 637.90 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine |
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| PubChem CID | 21041370 |
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| Molecular Formula | C24H22BrClN6O6S |
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| Molecular Weight | 637.90 g/mol |
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| Exact Mass | 636.02 |
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| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine |
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| SMILES | COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1 |
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| InChI | InChI=1S/C24H22BrClN6O6S/c1-35-18-7-8-19(26)20(11-18)38-21-22(32-39(33,34)31-12-16-5-3-2-4-6-16)29-15-30-23(21)36-9-10-37-24-27-13-17(25)14-28-24/h2-8,11,13-15,31H,9-10,12H2,1H3,(H,29,30,32) |
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| InChIKey | ADKWUFCPMCLUKI-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 146.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 637.90 |
| LogP ≤ 5 | 4.39 |
| 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 N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine (CID 21041370) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine?
The InChIKey is ADKWUFCPMCLUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6O6S/c1-35-18-7-8-19(26)20(11-18)38-21-22(32-39(33,34)31-12-16-5-3-2-4-6-16)29-15-30-23(21)36-9-10-37-24-27-13-17(25)14-28-24/h2-8,11,13-15,31H,9-10,12H2,1H3,(H,29,30,32).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine has a molecular weight of 637.90 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 21041370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).