About [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium
[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium (PubChem CID 163757383) has the molecular formula C23H24IN5O5-2
and a molecular weight of 577.38 g/mol. Its IUPAC name is [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium.
Molecular Properties
| Compound Name | [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium |
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| PubChem CID | 163757383 |
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| Molecular Formula | C23H24IN5O5-2 |
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| Molecular Weight | 577.38 g/mol |
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| Exact Mass | 577.08 |
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| IUPAC Name | [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium |
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| SMILES | CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc([I-][NH+]([O-])[O-])cc43)c2)nc1 |
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| InChI | InChI=1S/C23H24IN5O5/c1-27(2)9-4-10-33-19-13-25-22(26-14-19)17-6-3-5-16(11-17)15-28-20-12-18(24-29(31)32)7-8-21(20)34-23(28)30/h3,5-8,11-14,29H,4,9-10,15H2,1-2H3/q-2 |
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| InChIKey | BKFHRNPTBBSGDJ-UHFFFAOYSA-N |
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| XLogP | -1.52 |
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| TPSA | 123.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.38 |
| LogP ≤ 5 | -1.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium?
The IUPAC name of [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium (CID 163757383) is [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium.
What is the SMILES notation for [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium?
The canonical SMILES for [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc([I-][NH+]([O-])[O-])cc43)c2)nc1.
What is the InChIKey of [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium?
The InChIKey is BKFHRNPTBBSGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O5/c1-27(2)9-4-10-33-19-13-25-22(26-14-19)17-6-3-5-16(11-17)15-28-20-12-18(24-29(31)32)7-8-21(20)34-23(28)30/h3,5-8,11-14,29H,4,9-10,15H2,1-2H3/q-2.
What are the key properties of [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium?
[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium has a molecular weight of 577.38 g/mol, XLogP of -1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]iodanuidyl-dioxidoazanium is sourced from PubChem (CID 163757383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).