About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118596758) has the molecular formula C28H19ClF3N7O2
and a molecular weight of 577.95 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea.
Molecular Properties
| Compound Name | 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea |
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| PubChem CID | 118596758 |
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| Molecular Formula | C28H19ClF3N7O2 |
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| Molecular Weight | 577.95 g/mol |
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| Exact Mass | 577.12 |
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| IUPAC Name | 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea |
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| SMILES | Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ncc3-c3ccccc3)cn2)cc1 |
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| InChI | InChI=1S/C28H19ClF3N7O2/c29-18-10-21(25(33)35-12-18)17-6-8-20(9-7-17)41-27-36-13-19(14-37-27)38-26(40)39-23-11-24(28(30,31)32)34-15-22(23)16-4-2-1-3-5-16/h1-15H,(H2,33,35)(H2,34,38,39,40) |
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| InChIKey | KUGJEZVDKFUYPL-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 127.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.95 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea (CID 118596758) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ncc3-c3ccccc3)cn2)cc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is KUGJEZVDKFUYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N7O2/c29-18-10-21(25(33)35-12-18)17-6-8-20(9-7-17)41-27-36-13-19(14-37-27)38-26(40)39-23-11-24(28(30,31)32)34-15-22(23)16-4-2-1-3-5-16/h1-15H,(H2,33,35)(H2,34,38,39,40).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 577.95 g/mol, XLogP of 7.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).