About 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917291) has the molecular formula C26H21F3N8O2
and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
Molecular Properties
| Compound Name | 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea |
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| PubChem CID | 58917291 |
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| Molecular Formula | C26H21F3N8O2 |
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| Molecular Weight | 534.50 g/mol |
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| Exact Mass | 534.17 |
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| IUPAC Name | 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea |
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| SMILES | Cc1cn(-c2cc(NC(=O)Nc3ccc(Oc4cc(-c5cnn(C)c5)ncn4)cc3)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C26H21F3N8O2/c1-16-12-37(15-32-16)21-8-18(26(27,28)29)7-20(9-21)35-25(38)34-19-3-5-22(6-4-19)39-24-10-23(30-14-31-24)17-11-33-36(2)13-17/h3-15H,1-2H3,(H2,34,35,38) |
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| InChIKey | OYKDUHYYYQHJDU-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 111.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.50 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917291) is 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cc1cn(-c2cc(NC(=O)Nc3ccc(Oc4cc(-c5cnn(C)c5)ncn4)cc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is OYKDUHYYYQHJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O2/c1-16-12-37(15-32-16)21-8-18(26(27,28)29)7-20(9-21)35-25(38)34-19-3-5-22(6-4-19)39-24-10-23(30-14-31-24)17-11-33-36(2)13-17/h3-15H,1-2H3,(H2,34,35,38).
What are the key properties of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 534.50 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).