About (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one
(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one (PubChem CID 145305764) has the molecular formula C26H34N4O2
and a molecular weight of 434.58 g/mol. Its IUPAC name is (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one.
Molecular Properties
| Compound Name | (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one |
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| PubChem CID | 145305764 |
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| Molecular Formula | C26H34N4O2 |
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| Molecular Weight | 434.58 g/mol |
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| Exact Mass | 434.27 |
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| IUPAC Name | (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one |
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| SMILES | C=C(C)/N=C/C=C(\C)C(=O)NC.CC(=O)C(C)(C)c1ccc(-c2cnc(C)nc2)cc1C |
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| InChI | InChI=1S/C17H20N2O.C9H14N2O/c1-11-8-14(15-9-18-13(3)19-10-15)6-7-16(11)17(4,5)12(2)20;1-7(2)11-6-5-8(3)9(12)10-4/h6-10H,1-5H3;5-6H,1H2,2-4H3,(H,10,12)/b;8-5+,11-6+ |
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| InChIKey | WWMZDRRYSQZFPA-LWSUPYEJSA-N |
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| XLogP | 4.91 |
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| TPSA | 84.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 434.58 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
The IUPAC name of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one (CID 145305764) is (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one.
What is the SMILES notation for (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
The canonical SMILES for (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one is C=C(C)/N=C/C=C(\C)C(=O)NC.CC(=O)C(C)(C)c1ccc(-c2cnc(C)nc2)cc1C.
What is the InChIKey of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
The InChIKey is WWMZDRRYSQZFPA-LWSUPYEJSA-N. The full InChI is InChI=1S/C17H20N2O.C9H14N2O/c1-11-8-14(15-9-18-13(3)19-10-15)6-7-16(11)17(4,5)12(2)20;1-7(2)11-6-5-8(3)9(12)10-4/h6-10H,1-5H3;5-6H,1H2,2-4H3,(H,10,12)/b;8-5+,11-6+.
What are the key properties of (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one?
(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one has a molecular weight of 434.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide;3-methyl-3-[2-methyl-4-(2-methylpyrimidin-5-yl)phenyl]butan-2-one is sourced from PubChem (CID 145305764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).