About 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 161073927) has the molecular formula C46H32Cl2N12O9
and a molecular weight of 967.74 g/mol. Its IUPAC name is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide |
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| PubChem CID | 161073927 |
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| Molecular Formula | C46H32Cl2N12O9 |
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| Molecular Weight | 967.74 g/mol |
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| Exact Mass | 966.18 |
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| IUPAC Name | 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide |
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| SMILES | N#Cc1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1.NC(=O)c1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1 |
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| InChI | InChI=1S/C23H17ClN6O5.C23H15ClN6O4/c24-15-6-4-14(5-7-15)13-29-22(32)19(30(33)34)12-26-23(29)27-16-8-10-17(11-9-16)35-20-3-1-2-18(28-20)21(25)31;24-16-6-4-15(5-7-16)14-29-22(31)20(30(32)33)13-26-23(29)28-17-8-10-19(11-9-17)34-21-3-1-2-18(12-25)27-21/h1-12H,13H2,(H2,25,31)(H,26,27);1-11,13H,14H2,(H,26,28) |
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| InChIKey | UFAAJGJIGNAUAT-UHFFFAOYSA-N |
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| XLogP | 8.54 |
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| TPSA | 291.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 967.74 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (CID 161073927) is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is N#Cc1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1.NC(=O)c1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
The InChIKey is UFAAJGJIGNAUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O5.C23H15ClN6O4/c24-15-6-4-14(5-7-15)13-29-22(32)19(30(33)34)12-26-23(29)27-16-8-10-17(11-9-16)35-20-3-1-2-18(28-20)21(25)31;24-16-6-4-15(5-7-16)14-29-22(31)20(30(32)33)13-26-23(29)28-17-8-10-19(11-9-17)34-21-3-1-2-18(12-25)27-21/h1-12H,13H2,(H2,25,31)(H,26,27);1-11,13H,14H2,(H,26,28).
What are the key properties of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?
6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 967.74 g/mol, XLogP of 8.54, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 161073927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).