About 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile
4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile (PubChem CID 155813657) has the molecular formula C18H16FN7O2S
and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile |
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| PubChem CID | 155813657 |
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| Molecular Formula | C18H16FN7O2S |
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| Molecular Weight | 413.44 g/mol |
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| Exact Mass | 413.11 |
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| IUPAC Name | 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile |
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| SMILES | N#Cc1c(-c2ccc(F)cc2)nc(N/N=C2\NC(=O)CS2)nc1N1CCOCC1 |
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| InChI | InChI=1S/C18H16FN7O2S/c19-12-3-1-11(2-4-12)15-13(9-20)16(26-5-7-28-8-6-26)23-17(22-15)24-25-18-21-14(27)10-29-18/h1-4H,5-8,10H2,(H,21,25,27)(H,22,23,24) |
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| InChIKey | XQNRKEUUZHICHD-UHFFFAOYSA-N |
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| XLogP | 1.54 |
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| TPSA | 115.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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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 | 413.44 |
| LogP ≤ 5 | 1.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_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 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile (CID 155813657) is 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(N/N=C2\NC(=O)CS2)nc1N1CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile?
The InChIKey is XQNRKEUUZHICHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2S/c19-12-3-1-11(2-4-12)15-13(9-20)16(26-5-7-28-8-6-26)23-17(22-15)24-25-18-21-14(27)10-29-18/h1-4H,5-8,10H2,(H,21,25,27)(H,22,23,24).
What are the key properties of 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile has a molecular weight of 413.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155813657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).