About 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766918) has the molecular formula C25H20Cl2FN5O3
and a molecular weight of 528.37 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
Molecular Properties
| Compound Name | 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
|---|
| PubChem CID | 86766918 |
|---|
| Molecular Formula | C25H20Cl2FN5O3 |
|---|
| Molecular Weight | 528.37 g/mol |
|---|
| Exact Mass | 527.09 |
|---|
| IUPAC Name | 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
|---|
| SMILES | COC1C=NC(=O)N=C1c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O |
|---|
| InChI | InChI=1S/C25H20Cl2FN5O3/c1-12(2)32-22-20(30-23(32)19-17(36-3)11-29-25(35)31-19)24(34)33(16-6-4-5-15(27)18(16)28)21(22)13-7-9-14(26)10-8-13/h4-12,17,21H,1-3H3 |
|---|
| InChIKey | KYKZYKLBVXHCFH-UHFFFAOYSA-N |
|---|
| XLogP | 5.67 |
|---|
| TPSA | 89.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 528.37 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one 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 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766918) is 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COC1C=NC(=O)N=C1c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is KYKZYKLBVXHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O3/c1-12(2)32-22-20(30-23(32)19-17(36-3)11-29-25(35)31-19)24(34)33(16-6-4-5-15(27)18(16)28)21(22)13-7-9-14(26)10-8-13/h4-12,17,21H,1-3H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 528.37 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-5H-pyrimidin-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).