About 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 21041316) has the molecular formula C23H21BrClN7O6S
and a molecular weight of 638.89 g/mol. Its IUPAC name is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine |
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| PubChem CID | 21041316 |
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| Molecular Formula | C23H21BrClN7O6S |
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| Molecular Weight | 638.89 g/mol |
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| Exact Mass | 637.01 |
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| IUPAC Name | 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine |
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| SMILES | COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccncc3)ncnc2OCCOc2ncc(Br)cn2)c1 |
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| InChI | InChI=1S/C23H21BrClN7O6S/c1-35-17-2-3-18(25)19(10-17)38-20-21(32-39(33,34)31-11-15-4-6-26-7-5-15)29-14-30-22(20)36-8-9-37-23-27-12-16(24)13-28-23/h2-7,10,12-14,31H,8-9,11H2,1H3,(H,29,30,32) |
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| InChIKey | AVLBKGOGLNUYST-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 159.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.89 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine (CID 21041316) is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccncc3)ncnc2OCCOc2ncc(Br)cn2)c1.
What is the InChIKey of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
The InChIKey is AVLBKGOGLNUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN7O6S/c1-35-17-2-3-18(25)19(10-17)38-20-21(32-39(33,34)31-11-15-4-6-26-7-5-15)29-14-30-22(20)36-8-9-37-23-27-12-16(24)13-28-23/h2-7,10,12-14,31H,8-9,11H2,1H3,(H,29,30,32).
What are the key properties of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine?
6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 638.89 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-chloro-5-methoxyphenoxy)-N-(pyridin-4-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 21041316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).