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

C30H25BrN4O4 — CID 126297981

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

3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid (PubChem CID 126297981) has the molecular formula C30H25BrN4O4 and a molecular weight of 585.46 g/mol. Its IUPAC name is 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
• PubChem CID: 126297981
• Molecular Formula: C30H25BrN4O4
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.11
• IUPAC Name: 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid
• SMILES: Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C30H25BrN4O4/c1-18-13-23(16-32-35-20(3)33-28-12-7-24(31)15-27(28)29(35)36)19(2)34(18)25-8-10-26(11-9-25)39-17-21-5-4-6-22(14-21)30(37)38/h4-16H,17H2,1-3H3,(H,37,38)
• InChIKey: DPPNTEBIPJLFQZ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 98.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid (CID 126297981) is 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid is Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCc2cccc(C(=O)O)c2)cc1.

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

The InChIKey is DPPNTEBIPJLFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O4/c1-18-13-23(16-32-35-20(3)33-28-12-7-24(31)15-27(28)29(35)36)19(2)34(18)25-8-10-26(11-9-25)39-17-21-5-4-6-22(14-21)30(37)38/h4-16H,17H2,1-3H3,(H,37,38).

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

3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid has a molecular weight of 585.46 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126297981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).