About 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86767024) has the molecular formula C28H28ClN5O4
and a molecular weight of 534.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
Molecular Properties
| Compound Name | 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| PubChem CID | 86767024 |
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| Molecular Formula | C28H28ClN5O4 |
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| Molecular Weight | 534.02 g/mol |
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| Exact Mass | 533.18 |
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| IUPAC Name | 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| SMILES | COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)ccc2OC)C3=O)c(OC)n1 |
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| InChI | InChI=1S/C28H28ClN5O4/c1-15(2)33-24-22(31-25(33)19-14-30-28(38-6)32-26(19)37-5)27(35)34(20-13-16(3)7-12-21(20)36-4)23(24)17-8-10-18(29)11-9-17/h7-15,23H,1-6H3 |
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| InChIKey | WKWPLVZECQVBIG-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 91.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.02 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86767024) is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)ccc2OC)C3=O)c(OC)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is WKWPLVZECQVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-15(2)33-24-22(31-25(33)19-14-30-28(38-6)32-26(19)37-5)27(35)34(20-13-16(3)7-12-21(20)36-4)23(24)17-8-10-18(29)11-9-17/h7-15,23H,1-6H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 534.02 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2-methoxy-5-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).