About 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea (PubChem CID 89256936) has the molecular formula C30H28BrFN4O3
and a molecular weight of 591.48 g/mol. Its IUPAC name is 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea.
Molecular Properties
| Compound Name | 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea |
|---|
| PubChem CID | 89256936 |
|---|
| Molecular Formula | C30H28BrFN4O3 |
|---|
| Molecular Weight | 591.48 g/mol |
|---|
| Exact Mass | 590.13 |
|---|
| IUPAC Name | 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea |
|---|
| SMILES | [H]/N=C(/CC(NC(=O)Nc1cccc(F)c1CCc1cc(Br)ccc1OC)c1ccccc1O)c1cccnc1 |
|---|
| InChI | InChI=1S/C30H28BrFN4O3/c1-39-29-14-12-21(31)16-19(29)11-13-22-24(32)8-4-9-26(22)35-30(38)36-27(23-7-2-3-10-28(23)37)17-25(33)20-6-5-15-34-18-20/h2-10,12,14-16,18,27,33,37H,11,13,17H2,1H3,(H2,35,36,38)/b33-25- |
|---|
| InChIKey | VXGUBELCLWRIMT-IVQJCJPDSA-N |
|---|
| XLogP | 6.80 |
|---|
| TPSA | 107.33 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 591.48 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea 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 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
The IUPAC name of 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea (CID 89256936) is 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea.
What is the SMILES notation for 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
The canonical SMILES for 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea is [H]/N=C(/CC(NC(=O)Nc1cccc(F)c1CCc1cc(Br)ccc1OC)c1ccccc1O)c1cccnc1.
What is the InChIKey of 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
The InChIKey is VXGUBELCLWRIMT-IVQJCJPDSA-N. The full InChI is InChI=1S/C30H28BrFN4O3/c1-39-29-14-12-21(31)16-19(29)11-13-22-24(32)8-4-9-26(22)35-30(38)36-27(23-7-2-3-10-28(23)37)17-25(33)20-6-5-15-34-18-20/h2-10,12,14-16,18,27,33,37H,11,13,17H2,1H3,(H2,35,36,38)/b33-25-.
What are the key properties of 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea has a molecular weight of 591.48 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea is sourced from PubChem (CID 89256936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).