About [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone
[(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone (PubChem CID 145178564) has the molecular formula C29H38FN3O
and a molecular weight of 463.64 g/mol. Its IUPAC name is [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone.
Molecular Properties
| Compound Name | [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone |
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| PubChem CID | 145178564 |
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| Molecular Formula | C29H38FN3O |
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| Molecular Weight | 463.64 g/mol |
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| Exact Mass | 463.30 |
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| IUPAC Name | [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone |
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| SMILES | CCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(=C(C)C)c2ccc(C3CC3)cc2F)N1C |
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| InChI | InChI=1S/C29H38FN3O/c1-6-23-17-27(29(34)33-15-9-7-8-10-20(33)4)31-28(32(23)5)18-25(19(2)3)24-14-13-22(16-26(24)30)21-11-12-21/h13-14,16-18,20-21H,6-12,15H2,1-5H3/b28-18-/t20-/m1/s1 |
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| InChIKey | YONVKXWRBBYVBU-VFGJUVTHSA-N |
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| XLogP | 6.81 |
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| TPSA | 35.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 463.64 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The IUPAC name of [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone (CID 145178564) is [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone.
What is the SMILES notation for [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The canonical SMILES for [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone is CCC1=CC(C(=O)N2CCCCC[C@H]2C)=N/C(=C/C(=C(C)C)c2ccc(C3CC3)cc2F)N1C.
What is the InChIKey of [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
The InChIKey is YONVKXWRBBYVBU-VFGJUVTHSA-N. The full InChI is InChI=1S/C29H38FN3O/c1-6-23-17-27(29(34)33-15-9-7-8-10-20(33)4)31-28(32(23)5)18-25(19(2)3)24-14-13-22(16-26(24)30)21-11-12-21/h13-14,16-18,20-21H,6-12,15H2,1-5H3/b28-18-/t20-/m1/s1.
What are the key properties of [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone?
[(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone has a molecular weight of 463.64 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[2-(4-cyclopropyl-2-fluorophenyl)-3-methylbut-2-enylidene]-6-ethyl-1-methylpyrimidin-4-yl]-[(2R)-2-methylazepan-1-yl]methanone is sourced from PubChem (CID 145178564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).