About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine (PubChem CID 71462248) has the molecular formula C27H29BrN6O8S
and a molecular weight of 677.53 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine |
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| PubChem CID | 71462248 |
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| Molecular Formula | C27H29BrN6O8S |
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| Molecular Weight | 677.53 g/mol |
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| Exact Mass | 676.10 |
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| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine |
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| SMILES | COCCOc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1 |
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| InChI | InChI=1S/C27H29BrN6O8S/c1-37-12-13-41-27-32-24(34-43(35,36)31-16-19-8-4-3-5-9-19)23(42-22-11-7-6-10-21(22)38-2)25(33-27)39-14-15-40-26-29-17-20(28)18-30-26/h3-11,17-18,31H,12-16H2,1-2H3,(H,32,33,34) |
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| InChIKey | VIVHYWNEMYNSTR-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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| TPSA | 165.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 677.53 |
| LogP ≤ 5 | 3.76 |
| 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]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine (CID 71462248) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine is COCCOc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The InChIKey is VIVHYWNEMYNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O8S/c1-37-12-13-41-27-32-24(34-43(35,36)31-16-19-8-4-3-5-9-19)23(42-22-11-7-6-10-21(22)38-2)25(33-27)39-14-15-40-26-29-17-20(28)18-30-26/h3-11,17-18,31H,12-16H2,1-2H3,(H,32,33,34).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine has a molecular weight of 677.53 g/mol, XLogP of 3.76, 17 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]-2-(2-methoxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 71462248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).