About 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71679762) has the molecular formula C27H25Cl2FN6O2
and a molecular weight of 555.44 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-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-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| PubChem CID | 71679762 |
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| Molecular Formula | C27H25Cl2FN6O2 |
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| Molecular Weight | 555.44 g/mol |
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| Exact Mass | 554.14 |
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| IUPAC Name | 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| SMILES | COc1cnc(N(C)C)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O |
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| InChI | InChI=1S/C27H25Cl2FN6O2/c1-14(2)35-24-22(32-25(35)21-19(38-5)13-31-27(33-21)34(3)4)26(37)36(18-8-6-7-17(29)20(18)30)23(24)15-9-11-16(28)12-10-15/h6-14,23H,1-5H3 |
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| InChIKey | LXBXYZLFDBLELV-UHFFFAOYSA-N |
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| XLogP | 6.19 |
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| TPSA | 76.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 555.44 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-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 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-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-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71679762) is 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-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-[2-(dimethylamino)-5-methoxypyrimidin-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-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1cnc(N(C)C)nc1-c1nc2c(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-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is LXBXYZLFDBLELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN6O2/c1-14(2)35-24-22(32-25(35)21-19(38-5)13-31-27(33-21)34(3)4)26(37)36(18-8-6-7-17(29)20(18)30)23(24)15-9-11-16(28)12-10-15/h6-14,23H,1-5H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 555.44 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-5-methoxypyrimidin-4-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71679762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).