About (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 134584850) has the molecular formula C21H22FN7O7
and a molecular weight of 503.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate |
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| PubChem CID | 134584850 |
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| Molecular Formula | C21H22FN7O7 |
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| Molecular Weight | 503.45 g/mol |
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| Exact Mass | 503.16 |
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| IUPAC Name | (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate |
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| SMILES | CON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C17H18FN7O3.C4H4O4/c1-27-24-12-7-25(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-28-17(26)23-15(19)20;5-3(6)1-2-4(7)8/h2-6H,7-9H2,1H3,(H4,19,20,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | QXXJWGKDGBELJN-BTJKTKAUSA-N |
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| XLogP | 0.73 |
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| TPSA | 215.91 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.45 |
| LogP ≤ 5 | 0.73 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 134584850) is (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is QXXJWGKDGBELJN-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H18FN7O3.C4H4O4/c1-27-24-12-7-25(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-28-17(26)23-15(19)20;5-3(6)1-2-4(7)8/h2-6H,7-9H2,1H3,(H4,19,20,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 503.45 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 134584850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).