About 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine (PubChem CID 66872052) has the molecular formula C26H26Br2N6O5S
and a molecular weight of 694.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine |
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| PubChem CID | 66872052 |
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| Molecular Formula | C26H26Br2N6O5S |
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| Molecular Weight | 694.41 g/mol |
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| Exact Mass | 692.01 |
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| IUPAC Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine |
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| SMILES | O=S(=O)(NCCCOCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 |
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| InChI | InChI=1S/C26H26Br2N6O5S/c27-21-9-7-20(8-10-21)23-24(31-18-32-25(23)38-13-14-39-26-29-15-22(28)16-30-26)34-40(35,36)33-11-4-12-37-17-19-5-2-1-3-6-19/h1-3,5-10,15-16,18,33H,4,11-14,17H2,(H,31,32,34) |
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| InChIKey | NAAPYNNXWOPOAL-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 137.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 694.41 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine (CID 66872052) is 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine is O=S(=O)(NCCCOCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
The InChIKey is NAAPYNNXWOPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N6O5S/c27-21-9-7-20(8-10-21)23-24(31-18-32-25(23)38-13-14-39-26-29-15-22(28)16-30-26)34-40(35,36)33-11-4-12-37-17-19-5-2-1-3-6-19/h1-3,5-10,15-16,18,33H,4,11-14,17H2,(H,31,32,34).
What are the key properties of 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine?
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine has a molecular weight of 694.41 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-(3-phenylmethoxypropylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 66872052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).