[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid

C21H20BrFN6O6 — CID 69109301

About [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid

[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid (PubChem CID 69109301) has the molecular formula C21H20BrFN6O6 and a molecular weight of 551.33 g/mol. Its IUPAC name is [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 69109301
• Molecular Formula: C21H20BrFN6O6
• Molecular Weight: 551.33 g/mol
• Exact Mass: 550.06
• IUPAC Name: [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
• SMILES: CC(CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-])NC(=O)O
• InChI: InChI=1S/C21H20BrFN6O6/c1-11(27-21(31)32)6-19(30)24-4-5-35-18-9-16-13(8-17(18)29(33)34)20(26-10-25-16)28-15-3-2-12(22)7-14(15)23/h2-3,7-11,27H,4-6H2,1H3,(H,24,30)(H,31,32)(H,25,26,28)
• InChIKey: OXHJSYGUVGKENJ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.33
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid (CID 69109301) is [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid is CC(CC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-])NC(=O)O.

What is the InChIKey of [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is OXHJSYGUVGKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6O6/c1-11(27-21(31)32)6-19(30)24-4-5-35-18-9-16-13(8-17(18)29(33)34)20(26-10-25-16)28-15-3-2-12(22)7-14(15)23/h2-3,7-11,27H,4-6H2,1H3,(H,24,30)(H,31,32)(H,25,26,28).

What are the key properties of [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid?

[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 551.33 g/mol, XLogP of 3.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69109301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).