About 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea
1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea (PubChem CID 90710951) has the molecular formula C27H20Cl3FN6O
and a molecular weight of 569.86 g/mol. Its IUPAC name is 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea.
Molecular Properties
| Compound Name | 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea |
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| PubChem CID | 90710951 |
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| Molecular Formula | C27H20Cl3FN6O |
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| Molecular Weight | 569.86 g/mol |
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| Exact Mass | 568.07 |
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| IUPAC Name | 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea |
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| SMILES | [N-]=[N+]=NCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cc1CNC(=O)NCc1ccccc1F |
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| InChI | InChI=1S/C27H20Cl3FN6O/c28-19-7-5-16(6-8-19)26-22(21-10-9-20(29)12-23(21)30)11-18(25(36-26)15-35-37-32)14-34-27(38)33-13-17-3-1-2-4-24(17)31/h1-12H,13-15H2,(H2,33,34,38) |
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| InChIKey | QJSUIKCJHZSHIX-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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| TPSA | 102.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.86 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea (CID 90710951) is 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea is [N-]=[N+]=NCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)cc1CNC(=O)NCc1ccccc1F.
What is the InChIKey of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is QJSUIKCJHZSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3FN6O/c28-19-7-5-16(6-8-19)26-22(21-10-9-20(29)12-23(21)30)11-18(25(36-26)15-35-37-32)14-34-27(38)33-13-17-3-1-2-4-24(17)31/h1-12H,13-15H2,(H2,33,34,38).
What are the key properties of 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 569.86 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azidomethyl)-6-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-pyridinyl]methyl]-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 90710951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).