About 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 172624754) has the molecular formula C26H19BrF6N6O2
and a molecular weight of 641.37 g/mol. Its IUPAC name is 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
Molecular Properties
| Compound Name | 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide |
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| PubChem CID | 172624754 |
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| Molecular Formula | C26H19BrF6N6O2 |
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| Molecular Weight | 641.37 g/mol |
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| Exact Mass | 640.07 |
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| IUPAC Name | 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide |
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| SMILES | CNC(=O)c1ccccc1Nc1cc(-c2nc(Nc3ccc(Br)cc3OC)ncc2C(F)(F)F)ncc1C(F)(F)F |
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| InChI | InChI=1S/C26H19BrF6N6O2/c1-34-23(40)14-5-3-4-6-17(14)37-19-10-20(35-11-15(19)25(28,29)30)22-16(26(31,32)33)12-36-24(39-22)38-18-8-7-13(27)9-21(18)41-2/h3-12H,1-2H3,(H,34,40)(H,35,37)(H,36,38,39) |
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| InChIKey | AKEOXTSMIWKNBJ-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 101.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 641.37 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 172624754) is 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(-c2nc(Nc3ccc(Br)cc3OC)ncc2C(F)(F)F)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is AKEOXTSMIWKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF6N6O2/c1-34-23(40)14-5-3-4-6-17(14)37-19-10-20(35-11-15(19)25(28,29)30)22-16(26(31,32)33)12-36-24(39-22)38-18-8-7-13(27)9-21(18)41-2/h3-12H,1-2H3,(H,34,40)(H,35,37)(H,36,38,39).
What are the key properties of 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 641.37 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-bromo-2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 172624754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).