3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C27H27BrN4O3 — CID 126298289

About 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 126298289) has the molecular formula C27H27BrN4O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 126298289
• Molecular Formula: C27H27BrN4O3
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.13
• IUPAC Name: 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C
• InChI: InChI=1S/C27H27BrN4O3/c1-15-7-8-18(25(34)35)12-23(15)31-16(2)11-19(17(31)3)14-29-32-24(33)21-13-20(28)9-10-22(21)30-26(32)27(4,5)6/h7-14H,1-6H3,(H,34,35)
• InChIKey: CPYCNAJFECKBLH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 89.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 126298289) is 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C.

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

The InChIKey is CPYCNAJFECKBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O3/c1-15-7-8-18(25(34)35)12-23(15)31-16(2)11-19(17(31)3)14-29-32-24(33)21-13-20(28)9-10-22(21)30-26(32)27(4,5)6/h7-14H,1-6H3,(H,34,35).

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

3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 535.44 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 126298289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).