About 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276051) has the molecular formula C32H25ClN6O4
and a molecular weight of 593.04 g/mol. Its IUPAC name is 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 5276051 |
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| Molecular Formula | C32H25ClN6O4 |
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| Molecular Weight | 593.04 g/mol |
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| Exact Mass | 592.16 |
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| IUPAC Name | 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cn(-c5cccnc5Cl)c(=O)[nH]c4=O)ccc3c1)n2C1CCCCC1 |
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| InChI | InChI=1S/C32H25ClN6O4/c33-28-27(7-4-14-34-28)38-17-22(30(40)37-32(38)43)24-12-8-18-15-19(9-11-23(18)35-24)29-36-25-16-20(31(41)42)10-13-26(25)39(29)21-5-2-1-3-6-21/h4,7-17,21H,1-3,5-6H2,(H,41,42)(H,37,40,43) |
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| InChIKey | NGQUQLTYDCQAQZ-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 135.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.04 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276051) is 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cn(-c5cccnc5Cl)c(=O)[nH]c4=O)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is NGQUQLTYDCQAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O4/c33-28-27(7-4-14-34-28)38-17-22(30(40)37-32(38)43)24-12-8-18-15-19(9-11-23(18)35-24)29-36-25-16-20(31(41)42)10-13-26(25)39(29)21-5-2-1-3-6-21/h4,7-17,21H,1-3,5-6H2,(H,41,42)(H,37,40,43).
What are the key properties of 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 593.04 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-chloro-3-pyridinyl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).