About ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate
ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate (PubChem CID 145116396) has the molecular formula C28H32FN5O5
and a molecular weight of 537.59 g/mol. Its IUPAC name is ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate.
Molecular Properties
| Compound Name | ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate |
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| PubChem CID | 145116396 |
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| Molecular Formula | C28H32FN5O5 |
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| Molecular Weight | 537.59 g/mol |
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| Exact Mass | 537.24 |
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| IUPAC Name | ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate |
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| SMILES | CC.[H]/N=C/c1c(Nc2ccc(C(=O)OC)cc2)ncn(CC2(O)CCN(C(=O)c3ccc(F)cc3)CC2)c1=O |
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| InChI | InChI=1S/C26H26FN5O5.C2H6/c1-37-25(35)18-4-8-20(9-5-18)30-22-21(14-28)24(34)32(16-29-22)15-26(36)10-12-31(13-11-26)23(33)17-2-6-19(27)7-3-17;1-2/h2-9,14,16,28,30,36H,10-13,15H2,1H3;1-2H3/b28-14+; |
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| InChIKey | HCIXSEITMJEVPK-KVQMOARXSA-N |
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| XLogP | 3.60 |
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| TPSA | 137.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.59 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate (CID 145116396) is ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate is CC.[H]/N=C/c1c(Nc2ccc(C(=O)OC)cc2)ncn(CC2(O)CCN(C(=O)c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate?
The InChIKey is HCIXSEITMJEVPK-KVQMOARXSA-N. The full InChI is InChI=1S/C26H26FN5O5.C2H6/c1-37-25(35)18-4-8-20(9-5-18)30-22-21(14-28)24(34)32(16-29-22)15-26(36)10-12-31(13-11-26)23(33)17-2-6-19(27)7-3-17;1-2/h2-9,14,16,28,30,36H,10-13,15H2,1H3;1-2H3/b28-14+;.
What are the key properties of ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate?
ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate has a molecular weight of 537.59 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[1-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-5-methanimidoyl-6-oxopyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 145116396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).