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

C25H22BrN3O4 — CID 126284349

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

4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 126284349) has the molecular formula C25H22BrN3O4 and a molecular weight of 508.37 g/mol. Its IUPAC name is 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 126284349
• Molecular Formula: C25H22BrN3O4
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.08
• IUPAC Name: 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1
• InChI: InChI=1S/C25H22BrN3O4/c1-14-11-15(23(31)32)5-8-18(14)21-10-7-17(33-21)13-27-29-22(30)19-12-16(26)6-9-20(19)28-24(29)25(2,3)4/h5-13H,1-4H3,(H,31,32)
• InChIKey: DATBWUGSUOKLIR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 97.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid (CID 126284349) is 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1.

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

The InChIKey is DATBWUGSUOKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4/c1-14-11-15(23(31)32)5-8-18(14)21-10-7-17(33-21)13-27-29-22(30)19-12-16(26)6-9-20(19)28-24(29)25(2,3)4/h5-13H,1-4H3,(H,31,32).

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

4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 508.37 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 126284349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).