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

C26H25BrN4O3 — CID 126332750

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

4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126332750) has the molecular formula C26H25BrN4O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126332750
• Molecular Formula: C26H25BrN4O3
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.11
• IUPAC Name: 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C(=O)O)cc2)c1C
• InChI: InChI=1S/C26H25BrN4O3/c1-5-15(2)24-29-23-11-8-20(27)13-22(23)25(32)31(24)28-14-19-12-16(3)30(17(19)4)21-9-6-18(7-10-21)26(33)34/h6-15H,5H2,1-4H3,(H,33,34)/t15-/m0/s1
• InChIKey: MHUVZYUMDUAHAZ-HNNXBMFYSA-N
• XLogP: 5.66
• TPSA: 89.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	5.66
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 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126332750) is 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C(=O)O)cc2)c1C.

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

The InChIKey is MHUVZYUMDUAHAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25BrN4O3/c1-5-15(2)24-29-23-11-8-20(27)13-22(23)25(32)31(24)28-14-19-12-16(3)30(17(19)4)21-9-6-18(7-10-21)26(33)34/h6-15H,5H2,1-4H3,(H,33,34)/t15-/m0/s1.

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

4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 521.42 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126332750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).