About 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 170646070) has the molecular formula C22H24N4O6
and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid |
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| PubChem CID | 170646070 |
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| Molecular Formula | C22H24N4O6 |
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| Molecular Weight | 440.46 g/mol |
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| Exact Mass | 440.17 |
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| IUPAC Name | 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid |
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| SMILES | Cn1c(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)nc(C(=O)O)c(O)c1=O |
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| InChI | InChI=1S/C22H24N4O6/c1-22(2,3)32-21(31)11-8-9-13-14(10-11)26(12-6-5-7-12)18(23-13)17-24-15(20(29)30)16(27)19(28)25(17)4/h8-10,12,27H,5-7H2,1-4H3,(H,29,30) |
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| InChIKey | CEENHHCMBYWTOF-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 136.54 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 | 32 |
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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 | 440.46 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 170646070) is 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is Cn1c(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is CEENHHCMBYWTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-22(2,3)32-21(31)11-8-9-13-14(10-11)26(12-6-5-7-12)18(23-13)17-24-15(20(29)30)16(27)19(28)25(17)4/h8-10,12,27H,5-7H2,1-4H3,(H,29,30).
What are the key properties of 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclobutyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 170646070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).