About (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone
(6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone (PubChem CID 58013810) has the molecular formula C26H22Cl3N5O4
and a molecular weight of 574.85 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone.
Molecular Properties
| Compound Name | (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone |
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| PubChem CID | 58013810 |
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| Molecular Formula | C26H22Cl3N5O4 |
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| Molecular Weight | 574.85 g/mol |
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| Exact Mass | 573.07 |
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| IUPAC Name | (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone |
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| SMILES | COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1CN(C(=O)c2ccc(Cl)nc2)CCO1 |
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| InChI | InChI=1S/C26H22Cl3N5O4/c1-36-22-9-18-21(31-14-32-25(18)33-16-3-4-19(27)20(28)8-16)10-23(22)38-13-17-12-34(6-7-37-17)26(35)15-2-5-24(29)30-11-15/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,31,32,33) |
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| InChIKey | PGROYXXCSUBAOJ-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 98.70 Ų |
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| H-Bond Donors | 1 |
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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 | 574.85 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone (CID 58013810) is (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone is COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1CN(C(=O)c2ccc(Cl)nc2)CCO1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone?
The InChIKey is PGROYXXCSUBAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N5O4/c1-36-22-9-18-21(31-14-32-25(18)33-16-3-4-19(27)20(28)8-16)10-23(22)38-13-17-12-34(6-7-37-17)26(35)15-2-5-24(29)30-11-15/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,31,32,33).
What are the key properties of (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone?
(6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone has a molecular weight of 574.85 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone is sourced from PubChem (CID 58013810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).