About 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 169182180) has the molecular formula C20H24BrClF3N3O4S
and a molecular weight of 574.85 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.
Molecular Properties
| Compound Name | 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one |
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| PubChem CID | 169182180 |
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| Molecular Formula | C20H24BrClF3N3O4S |
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| Molecular Weight | 574.85 g/mol |
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| Exact Mass | 573.03 |
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| IUPAC Name | 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one |
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| SMILES | CSc1nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)C(C)OC3CCCCO3)c2c(=O)[nH]1 |
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| InChI | InChI=1S/C20H24BrClF3N3O4S/c1-9(32-12-5-3-4-6-30-12)10(26-7-11(23)24)8-31-18-13-17(16(25)14(21)15(18)22)27-20(33-2)28-19(13)29/h9-12,26H,3-8H2,1-2H3,(H,27,28,29) |
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| InChIKey | OEPHDWIFNXRJKS-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 85.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.85 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (CID 169182180) is 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)C(C)OC3CCCCO3)c2c(=O)[nH]1.
What is the InChIKey of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is OEPHDWIFNXRJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClF3N3O4S/c1-9(32-12-5-3-4-6-30-12)10(26-7-11(23)24)8-31-18-13-17(16(25)14(21)15(18)22)27-20(33-2)28-19(13)29/h9-12,26H,3-8H2,1-2H3,(H,27,28,29).
What are the key properties of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 574.85 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 169182180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).