About 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide
6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide (PubChem CID 129263064) has the molecular formula C22H27BrFN5O3
and a molecular weight of 508.39 g/mol. Its IUPAC name is 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide.
Molecular Properties
| Compound Name | 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide |
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| PubChem CID | 129263064 |
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| Molecular Formula | C22H27BrFN5O3 |
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| Molecular Weight | 508.39 g/mol |
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| Exact Mass | 507.13 |
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| IUPAC Name | 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide |
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| SMILES | CNC(=O)CCCCCOc1cc2c(cc1OC)C(N(N)c1ccc(Br)cc1F)N=CN2 |
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| InChI | InChI=1S/C22H27BrFN5O3/c1-26-21(30)6-4-3-5-9-32-20-12-17-15(11-19(20)31-2)22(28-13-27-17)29(25)18-8-7-14(23)10-16(18)24/h7-8,10-13,22H,3-6,9,25H2,1-2H3,(H,26,30)(H,27,28) |
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| InChIKey | AATFMPQCPFUVFY-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 101.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.39 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide?
The IUPAC name of 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide (CID 129263064) is 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide.
What is the SMILES notation for 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide?
The canonical SMILES for 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide is CNC(=O)CCCCCOc1cc2c(cc1OC)C(N(N)c1ccc(Br)cc1F)N=CN2.
What is the InChIKey of 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide?
The InChIKey is AATFMPQCPFUVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN5O3/c1-26-21(30)6-4-3-5-9-32-20-12-17-15(11-19(20)31-2)22(28-13-27-17)29(25)18-8-7-14(23)10-16(18)24/h7-8,10-13,22H,3-6,9,25H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide?
6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide has a molecular weight of 508.39 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(N-amino-4-bromo-2-fluoroanilino)-6-methoxy-1,4-dihydroquinazolin-7-yl]oxy]-N-methylhexanamide is sourced from PubChem (CID 129263064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).