About benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate
benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate (PubChem CID 71190525) has the molecular formula C30H35FN4O6
and a molecular weight of 566.63 g/mol. Its IUPAC name is benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate |
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| PubChem CID | 71190525 |
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| Molecular Formula | C30H35FN4O6 |
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| Molecular Weight | 566.63 g/mol |
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| Exact Mass | 566.25 |
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| IUPAC Name | benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate |
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| SMILES | CCCCOc1c(C(=O)NCC(=O)Cc2ccc(F)cc2)nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c1=O |
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| InChI | InChI=1S/C30H35FN4O6/c1-5-6-16-40-25-24(26(37)32-18-23(36)17-20-12-14-22(31)15-13-20)33-28(35(4)27(25)38)30(2,3)34-29(39)41-19-21-10-8-7-9-11-21/h7-15H,5-6,16-19H2,1-4H3,(H,32,37)(H,34,39) |
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| InChIKey | YIJXMWZGEBYVBE-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 128.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.63 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate (CID 71190525) is benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate is CCCCOc1c(C(=O)NCC(=O)Cc2ccc(F)cc2)nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate?
The InChIKey is YIJXMWZGEBYVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-5-6-16-40-25-24(26(37)32-18-23(36)17-20-12-14-22(31)15-13-20)33-28(35(4)27(25)38)30(2,3)34-29(39)41-19-21-10-8-7-9-11-21/h7-15H,5-6,16-19H2,1-4H3,(H,32,37)(H,34,39).
What are the key properties of benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate?
benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate has a molecular weight of 566.63 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71190525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).