About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine (PubChem CID 71456865) has the molecular formula C25H25BrN6O7S
and a molecular weight of 633.48 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine |
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| PubChem CID | 71456865 |
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| Molecular Formula | C25H25BrN6O7S |
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| Molecular Weight | 633.48 g/mol |
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| Exact Mass | 632.07 |
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| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine |
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| SMILES | COc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1 |
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| InChI | InChI=1S/C25H25BrN6O7S/c1-35-19-10-6-7-11-20(19)39-21-22(32-40(33,34)29-14-17-8-4-3-5-9-17)30-25(36-2)31-23(21)37-12-13-38-24-27-15-18(26)16-28-24/h3-11,15-16,29H,12-14H2,1-2H3,(H,30,31,32) |
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| InChIKey | UDSNDBJKDSPRDS-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 155.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.48 |
| LogP ≤ 5 | 3.74 |
| 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 N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine (CID 71456865) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine is COc1nc(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-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine?
The InChIKey is UDSNDBJKDSPRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O7S/c1-35-19-10-6-7-11-20(19)39-21-22(32-40(33,34)29-14-17-8-4-3-5-9-17)30-25(36-2)31-23(21)37-12-13-38-24-27-15-18(26)16-28-24/h3-11,15-16,29H,12-14H2,1-2H3,(H,30,31,32).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine has a molecular weight of 633.48 g/mol, XLogP of 3.74, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-2-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 71456865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).