About [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium
[2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium (PubChem CID 66860401) has the molecular formula C41H45N8O3+
and a molecular weight of 697.86 g/mol. Its IUPAC name is [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium.
Molecular Properties
| Compound Name | [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium |
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| PubChem CID | 66860401 |
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| Molecular Formula | C41H45N8O3+ |
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| Molecular Weight | 697.86 g/mol |
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| Exact Mass | 697.36 |
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| IUPAC Name | [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium |
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| SMILES | COc1ccc(N2CCOCC2)cc1-c1nc([N+](C)(C)c2ccc(N3CCOCC3)cc2-c2nc(N(C)C)c3ccccc3n2)c2ccccc2n1 |
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| InChI | InChI=1S/C41H45N8O3/c1-46(2)40-30-10-6-8-12-34(30)42-38(44-40)32-26-28(47-18-22-51-23-19-47)14-16-36(32)49(3,4)41-31-11-7-9-13-35(31)43-39(45-41)33-27-29(15-17-37(33)50-5)48-20-24-52-25-21-48/h6-17,26-27H,18-25H2,1-5H3/q+1 |
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| InChIKey | UWXSTBSFIMBDDO-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 88.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 697.86 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium?
The IUPAC name of [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium (CID 66860401) is [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium.
What is the SMILES notation for [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium?
The canonical SMILES for [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium is COc1ccc(N2CCOCC2)cc1-c1nc([N+](C)(C)c2ccc(N3CCOCC3)cc2-c2nc(N(C)C)c3ccccc3n2)c2ccccc2n1.
What is the InChIKey of [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium?
The InChIKey is UWXSTBSFIMBDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N8O3/c1-46(2)40-30-10-6-8-12-34(30)42-38(44-40)32-26-28(47-18-22-51-23-19-47)14-16-36(32)49(3,4)41-31-11-7-9-13-35(31)43-39(45-41)33-27-29(15-17-37(33)50-5)48-20-24-52-25-21-48/h6-17,26-27H,18-25H2,1-5H3/q+1.
What are the key properties of [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium?
[2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium has a molecular weight of 697.86 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)quinazolin-2-yl]-4-morpholin-4-ylphenyl]-[2-(2-methoxy-5-morpholin-4-ylphenyl)quinazolin-4-yl]-dimethylazanium is sourced from PubChem (CID 66860401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).