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

C24H19BrN6O6 — CID 126325286

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

6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126325286) has the molecular formula C24H19BrN6O6 and a molecular weight of 567.36 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126325286
• Molecular Formula: C24H19BrN6O6
• Molecular Weight: 567.36 g/mol
• Exact Mass: 566.05
• IUPAC Name: 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C24H19BrN6O6/c1-2-3-4-22-28-20-8-5-16(25)12-19(20)24(32)29(22)27-13-15-11-17(30(33)34)6-9-21(15)37-23-10-7-18(14-26-23)31(35)36/h5-14H,2-4H2,1H3
• InChIKey: ATEITPMVNFEGLV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 155.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126325286) is 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is ATEITPMVNFEGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN6O6/c1-2-3-4-22-28-20-8-5-16(25)12-19(20)24(32)29(22)27-13-15-11-17(30(33)34)6-9-21(15)37-23-10-7-18(14-26-23)31(35)36/h5-14H,2-4H2,1H3.

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

6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 567.36 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126325286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).