6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one

C27H20BrN5O4 — CID 126328375

About 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126328375) has the molecular formula C27H20BrN5O4 and a molecular weight of 558.39 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126328375
• Molecular Formula: C27H20BrN5O4
• Molecular Weight: 558.39 g/mol
• Exact Mass: 557.07
• IUPAC Name: 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(Oc2ccc([N+](=O)[O-])cn2)ccc2ccccc12
• InChI: InChI=1S/C27H20BrN5O4/c1-2-5-25-31-23-11-9-18(28)14-21(23)27(34)32(25)30-16-22-20-7-4-3-6-17(20)8-12-24(22)37-26-13-10-19(15-29-26)33(35)36/h3-4,6-16H,2,5H2,1H3
• InChIKey: LFCRHRKIEHSEBJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 112.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126328375) is 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(Oc2ccc([N+](=O)[O-])cn2)ccc2ccccc12.

What is the InChIKey of 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is LFCRHRKIEHSEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN5O4/c1-2-5-25-31-23-11-9-18(28)14-21(23)27(34)32(25)30-16-22-20-7-4-3-6-17(20)8-12-24(22)37-26-13-10-19(15-29-26)33(35)36/h3-4,6-16H,2,5H2,1H3.

What are the key properties of 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 558.39 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126328375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).