About 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917053) has the molecular formula C25H23F3N6O4
and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
Molecular Properties
| Compound Name | 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea |
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| PubChem CID | 58917053 |
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| Molecular Formula | C25H23F3N6O4 |
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| Molecular Weight | 528.49 g/mol |
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| Exact Mass | 528.17 |
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| IUPAC Name | 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea |
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| SMILES | COCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-c4cnn(C)c4)ncn3)cc2)cc1C(F)(F)F |
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| InChI | InChI=1S/C25H23F3N6O4/c1-34-14-16(13-31-34)21-12-23(30-15-29-21)38-19-6-3-17(4-7-19)32-24(35)33-18-5-8-22(37-10-9-36-2)20(11-18)25(26,27)28/h3-8,11-15H,9-10H2,1-2H3,(H2,32,33,35) |
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| InChIKey | SORNTLUOGMGVCL-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 112.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.49 |
| LogP ≤ 5 | 5.36 |
| 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 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917053) is 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is COCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-c4cnn(C)c4)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is SORNTLUOGMGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O4/c1-34-14-16(13-31-34)21-12-23(30-15-29-21)38-19-6-3-17(4-7-19)32-24(35)33-18-5-8-22(37-10-9-36-2)20(11-18)25(26,27)28/h3-8,11-15H,9-10H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 528.49 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).