About [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate
[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate (PubChem CID 11612393) has the molecular formula C28H33FN2O3
and a molecular weight of 464.58 g/mol. Its IUPAC name is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate.
Molecular Properties
| Compound Name | [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate |
|---|
| PubChem CID | 11612393 |
|---|
| Molecular Formula | C28H33FN2O3 |
|---|
| Molecular Weight | 464.58 g/mol |
|---|
| Exact Mass | 464.25 |
|---|
| IUPAC Name | [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate |
|---|
| SMILES | CC[C@H](C)C(=O)Oc1ccccc1-c1nc(C)c(CC(C)C)c(=O)n1CCc1cccc(F)c1 |
|---|
| InChI | InChI=1S/C28H33FN2O3/c1-6-19(4)28(33)34-25-13-8-7-12-23(25)26-30-20(5)24(16-18(2)3)27(32)31(26)15-14-21-10-9-11-22(29)17-21/h7-13,17-19H,6,14-16H2,1-5H3/t19-/m0/s1 |
|---|
| InChIKey | ONQBWPWLVWONOY-IBGZPJMESA-N |
|---|
| XLogP | 5.75 |
|---|
| TPSA | 61.19 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 464.58 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate?
The IUPAC name of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate (CID 11612393) is [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate?
The canonical SMILES for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)Oc1ccccc1-c1nc(C)c(CC(C)C)c(=O)n1CCc1cccc(F)c1.
What is the InChIKey of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate?
The InChIKey is ONQBWPWLVWONOY-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-6-19(4)28(33)34-25-13-8-7-12-23(25)26-30-20(5)24(16-18(2)3)27(32)31(26)15-14-21-10-9-11-22(29)17-21/h7-13,17-19H,6,14-16H2,1-5H3/t19-/m0/s1.
What are the key properties of [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate?
[2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate has a molecular weight of 464.58 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]phenyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11612393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).