2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

C31H26BrN5O2 — CID 126284405

About 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile

2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (PubChem CID 126284405) has the molecular formula C31H26BrN5O2 and a molecular weight of 580.49 g/mol. Its IUPAC name is 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• PubChem CID: 126284405
• Molecular Formula: C31H26BrN5O2
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccccc3C#N)cc2)c1C
• InChI: InChI=1S/C31H26BrN5O2/c1-4-30-35-29-14-9-25(32)16-28(29)31(38)37(30)34-18-24-15-20(2)36(21(24)3)26-10-12-27(13-11-26)39-19-23-8-6-5-7-22(23)17-33/h5-16,18H,4,19H2,1-3H3
• InChIKey: FDGAUDGPXVNSIX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 85.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile (CID 126284405) is 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccccc3C#N)cc2)c1C.

What is the InChIKey of 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

The InChIKey is FDGAUDGPXVNSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN5O2/c1-4-30-35-29-14-9-25(32)16-28(29)31(38)37(30)34-18-24-15-20(2)36(21(24)3)26-10-12-27(13-11-26)39-19-23-8-6-5-7-22(23)17-33/h5-16,18H,4,19H2,1-3H3.

What are the key properties of 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile?

2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile has a molecular weight of 580.49 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126284405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).