2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid

C24H20BrN3O4 — CID 126327925

About 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid

2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid (PubChem CID 126327925) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
• PubChem CID: 126327925
• Molecular Formula: C24H20BrN3O4
• Molecular Weight: 494.35 g/mol
• Exact Mass: 493.06
• IUPAC Name: 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1
• InChI: InChI=1S/C24H20BrN3O4/c1-3-14(2)22-27-20-10-8-15(25)12-19(20)23(29)28(22)26-13-16-9-11-21(32-16)17-6-4-5-7-18(17)24(30)31/h4-14H,3H2,1-2H3,(H,30,31)/t14-/m0/s1
• InChIKey: JKZLNSZJGHUTAG-AWEZNQCLSA-N
• XLogP: 5.51
• TPSA: 97.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.35
LogP ≤ 5	5.51
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 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid (CID 126327925) is 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1.

What is the InChIKey of 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

The InChIKey is JKZLNSZJGHUTAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20BrN3O4/c1-3-14(2)22-27-20-10-8-15(25)12-19(20)23(29)28(22)26-13-16-9-11-21(32-16)17-6-4-5-7-18(17)24(30)31/h4-14H,3H2,1-2H3,(H,30,31)/t14-/m0/s1.

What are the key properties of 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid?

2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 494.35 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126327925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).