About methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate
methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate (PubChem CID 10994826) has the molecular formula C25H29N5O7
and a molecular weight of 511.54 g/mol. Its IUPAC name is methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate |
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| PubChem CID | 10994826 |
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| Molecular Formula | C25H29N5O7 |
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| Molecular Weight | 511.54 g/mol |
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| Exact Mass | 511.21 |
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| IUPAC Name | methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate |
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| SMILES | COC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)N2CCN(C(C)=O)CC2)c1=O)COC(C)=O |
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| InChI | InChI=1S/C25H29N5O7/c1-17(31)28-11-13-29(14-12-28)25(35)27-21-15-26-22(19-7-5-4-6-8-19)30(23(21)33)10-9-20(24(34)36-3)16-37-18(2)32/h4-9,15H,10-14,16H2,1-3H3,(H,27,35)/b20-9+ |
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| InChIKey | QVWPOWVMGWWMRV-AWQFTUOYSA-N |
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| XLogP | 1.27 |
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| TPSA | 140.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.54 |
| LogP ≤ 5 | 1.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate (CID 10994826) is methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate is COC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)N2CCN(C(C)=O)CC2)c1=O)COC(C)=O.
What is the InChIKey of methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate?
The InChIKey is QVWPOWVMGWWMRV-AWQFTUOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-17(31)28-11-13-29(14-12-28)25(35)27-21-15-26-22(19-7-5-4-6-8-19)30(23(21)33)10-9-20(24(34)36-3)16-37-18(2)32/h4-9,15H,10-14,16H2,1-3H3,(H,27,35)/b20-9+.
What are the key properties of methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate?
methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate has a molecular weight of 511.54 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate is sourced from PubChem (CID 10994826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).