6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C23H18BrN5O5 — CID 126284484

About 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126284484) has the molecular formula C23H18BrN5O5 and a molecular weight of 524.33 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126284484
• Molecular Formula: C23H18BrN5O5
• Molecular Weight: 524.33 g/mol
• Exact Mass: 523.05
• IUPAC Name: 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C23H18BrN5O5/c1-3-20-27-18-9-7-15(24)11-17(18)23(30)28(20)26-12-14-5-4-6-19(33-2)22(14)34-21-10-8-16(13-25-21)29(31)32/h4-13H,3H2,1-2H3
• InChIKey: CXXHCQCPLKDMKL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126284484) is 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is CXXHCQCPLKDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O5/c1-3-20-27-18-9-7-15(24)11-17(18)23(30)28(20)26-12-14-5-4-6-19(33-2)22(14)34-21-10-8-16(13-25-21)29(31)32/h4-13H,3H2,1-2H3.

What are the key properties of 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 524.33 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-ethyl-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126284484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).