About ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate (PubChem CID 87791155) has the molecular formula C32H31ClN6O8
and a molecular weight of 663.09 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate |
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| PubChem CID | 87791155 |
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| Molecular Formula | C32H31ClN6O8 |
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| Molecular Weight | 663.09 g/mol |
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| Exact Mass | 662.19 |
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| IUPAC Name | ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate |
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| SMILES | CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC)cn2)cc1.CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)nc2)cc1 |
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| InChI | InChI=1S/C17H17N3O5.C15H14ClN3O3/c1-3-25-16(22)11-4-7-13(8-5-11)19-17(23)20-14-9-6-12(10-18-14)15(21)24-2;1-2-22-14(20)10-3-5-11(6-4-10)18-15(21)19-12-7-8-13(16)17-9-12/h4-10H,3H2,1-2H3,(H2,18,19,20,23);3-9H,2H2,1H3,(H2,18,19,21) |
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| InChIKey | BUHBEMWHEWDCPQ-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 186.94 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.09 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate (CID 87791155) is ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC)cn2)cc1.CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)nc2)cc1.
What is the InChIKey of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
The InChIKey is BUHBEMWHEWDCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5.C15H14ClN3O3/c1-3-25-16(22)11-4-7-13(8-5-11)19-17(23)20-14-9-6-12(10-18-14)15(21)24-2;1-2-22-14(20)10-3-5-11(6-4-10)18-15(21)19-12-7-8-13(16)17-9-12/h4-10H,3H2,1-2H3,(H2,18,19,20,23);3-9H,2H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate?
ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate has a molecular weight of 663.09 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate is sourced from PubChem (CID 87791155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).