About 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883037) has the molecular formula C23H26F3N5O3
and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
Molecular Properties
| Compound Name | 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol |
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| PubChem CID | 118883037 |
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| Molecular Formula | C23H26F3N5O3 |
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| Molecular Weight | 477.49 g/mol |
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| Exact Mass | 477.20 |
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| IUPAC Name | 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol |
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| SMILES | CNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc(C(F)(F)F)nc3)n2)c1 |
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| InChI | InChI=1S/C23H26F3N5O3/c1-27-13-17(32)14-34-18-5-3-4-15(10-18)22-30-19(11-21(31-22)28-8-9-33-2)16-6-7-20(29-12-16)23(24,25)26/h3-7,10-12,17,27,32H,8-9,13-14H2,1-2H3,(H,28,30,31) |
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| InChIKey | QEFZUUBPAFDEBN-UHFFFAOYSA-N |
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| XLogP | 3.24 |
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| TPSA | 101.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.49 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883037) is 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc(C(F)(F)F)nc3)n2)c1.
What is the InChIKey of 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is QEFZUUBPAFDEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-27-13-17(32)14-34-18-5-3-4-15(10-18)22-30-19(11-21(31-22)28-8-9-33-2)16-6-7-20(29-12-16)23(24,25)26/h3-7,10-12,17,27,32H,8-9,13-14H2,1-2H3,(H,28,30,31).
What are the key properties of 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 477.49 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).