About 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine (PubChem CID 90880082) has the molecular formula C23H19Br2FN6O4S
and a molecular weight of 654.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine |
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| PubChem CID | 90880082 |
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| Molecular Formula | C23H19Br2FN6O4S |
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| Molecular Weight | 654.32 g/mol |
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| Exact Mass | 651.95 |
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| IUPAC Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine |
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| SMILES | O=S(=O)(NCc1ccc(F)cc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 |
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| InChI | InChI=1S/C23H19Br2FN6O4S/c24-17-5-3-16(4-6-17)20-21(32-37(33,34)31-11-15-1-7-19(26)8-2-15)29-14-30-22(20)35-9-10-36-23-27-12-18(25)13-28-23/h1-8,12-14,31H,9-11H2,(H,29,30,32) |
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| InChIKey | TYCTWXNHVWBKAM-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 128.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 654.32 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine (CID 90880082) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine is O=S(=O)(NCc1ccc(F)cc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine?
The InChIKey is TYCTWXNHVWBKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2FN6O4S/c24-17-5-3-16(4-6-17)20-21(32-37(33,34)31-11-15-1-7-19(26)8-2-15)29-14-30-22(20)35-9-10-36-23-27-12-18(25)13-28-23/h1-8,12-14,31H,9-11H2,(H,29,30,32).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine has a molecular weight of 654.32 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine is sourced from PubChem (CID 90880082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).