About 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene
2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene (PubChem CID 142331797) has the molecular formula C24H34ClN3O2
and a molecular weight of 432.01 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene.
Molecular Properties
| Compound Name | 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene |
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| PubChem CID | 142331797 |
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| Molecular Formula | C24H34ClN3O2 |
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| Molecular Weight | 432.01 g/mol |
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| Exact Mass | 431.23 |
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| IUPAC Name | 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene |
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| SMILES | C=C.C=C/C(=C\C)C(C)COCc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1.CC |
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| InChI | InChI=1S/C20H24ClN3O2.C2H6.C2H4/c1-5-15(6-2)13(3)11-26-12-16-10-19(25)24-20(22-16)23-18-9-7-8-17(21)14(18)4;2*1-2/h5-10,13H,1,11-12H2,2-4H3,(H2,22,23,24,25);1-2H3;1-2H2/b15-6+;; |
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| InChIKey | AVQDNPAHZJFYPD-TXJBSHFTSA-N |
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| XLogP | 6.59 |
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| TPSA | 67.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 432.01 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene (CID 142331797) is 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene is C=C.C=C/C(=C\C)C(C)COCc1cc(=O)[nH]c(Nc2cccc(Cl)c2C)n1.CC.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene?
The InChIKey is AVQDNPAHZJFYPD-TXJBSHFTSA-N. The full InChI is InChI=1S/C20H24ClN3O2.C2H6.C2H4/c1-5-15(6-2)13(3)11-26-12-16-10-19(25)24-20(22-16)23-18-9-7-8-17(21)14(18)4;2*1-2/h5-10,13H,1,11-12H2,2-4H3,(H2,22,23,24,25);1-2H3;1-2H2/b15-6+;;.
What are the key properties of 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene?
2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene has a molecular weight of 432.01 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene is sourced from PubChem (CID 142331797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).