About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one (PubChem CID 66810545) has the molecular formula C28H31FN6O4
and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one |
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| PubChem CID | 66810545 |
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| Molecular Formula | C28H31FN6O4 |
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| Molecular Weight | 534.59 g/mol |
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| Exact Mass | 534.24 |
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| IUPAC Name | 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one |
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| SMILES | CN(c1nccc(=O)n1C(=O)COCCO)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C28H31FN6O4/c1-32(27-30-13-10-25(37)35(27)26(38)19-39-17-16-36)22-11-14-33(15-12-22)28-31-23-4-2-3-5-24(23)34(28)18-20-6-8-21(29)9-7-20/h2-10,13,22,36H,11-12,14-19H2,1H3 |
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| InChIKey | KAGRUQBUXUEADH-UHFFFAOYSA-N |
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| XLogP | 2.53 |
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| TPSA | 105.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.59 |
| LogP ≤ 5 | 2.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one?
The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one (CID 66810545) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one?
The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one is CN(c1nccc(=O)n1C(=O)COCCO)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one?
The InChIKey is KAGRUQBUXUEADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-32(27-30-13-10-25(37)35(27)26(38)19-39-17-16-36)22-11-14-33(15-12-22)28-31-23-4-2-3-5-24(23)34(28)18-20-6-8-21(29)9-7-20/h2-10,13,22,36H,11-12,14-19H2,1H3.
What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one?
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one has a molecular weight of 534.59 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[2-(2-hydroxyethoxy)acetyl]pyrimidin-4-one is sourced from PubChem (CID 66810545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).