About [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58096707) has the molecular formula C30H35FN6O3
and a molecular weight of 546.65 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate |
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| PubChem CID | 58096707 |
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| Molecular Formula | C30H35FN6O3 |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.28 |
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| IUPAC Name | [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate |
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| SMILES | CN(c1nccc(=O)n1COC(=O)C(C)(C)C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C30H35FN6O3/c1-30(2,3)27(39)40-20-37-26(38)13-16-32-28(37)34(4)23-14-17-35(18-15-23)29-33-24-7-5-6-8-25(24)36(29)19-21-9-11-22(31)12-10-21/h5-13,16,23H,14-15,17-20H2,1-4H3 |
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| InChIKey | HMHGWKMQPDQQDA-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 85.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.65 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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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]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (CID 58096707) is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is CN(c1nccc(=O)n1COC(=O)C(C)(C)C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HMHGWKMQPDQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-30(2,3)27(39)40-20-37-26(38)13-16-32-28(37)34(4)23-14-17-35(18-15-23)29-33-24-7-5-6-8-25(24)36(29)19-21-9-11-22(31)12-10-21/h5-13,16,23H,14-15,17-20H2,1-4H3.
What are the key properties of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 546.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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]-6-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58096707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).