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

C27H27BrN4O3 — CID 126334190

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

3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 126334190) has the molecular formula C27H27BrN4O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
• PubChem CID: 126334190
• Molecular Formula: C27H27BrN4O3
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.13
• IUPAC Name: 3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C(=O)O)c2C)c1C
• InChI: InChI=1S/C27H27BrN4O3/c1-6-15(2)25-30-23-11-10-20(28)13-22(23)26(33)32(25)29-14-19-12-16(3)31(18(19)5)24-9-7-8-21(17(24)4)27(34)35/h7-15H,6H2,1-5H3,(H,34,35)/t15-/m1/s1
• InChIKey: YIAYXPHXLDSNCA-OAHLLOKOSA-N
• XLogP: 5.97
• TPSA: 89.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	5.97
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-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid (CID 126334190) is 3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C(=O)O)c2C)c1C.

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

The InChIKey is YIAYXPHXLDSNCA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27BrN4O3/c1-6-15(2)25-30-23-11-10-20(28)13-22(23)26(33)32(25)29-14-19-12-16(3)31(18(19)5)24-9-7-8-21(17(24)4)27(34)35/h7-15H,6H2,1-5H3,(H,34,35)/t15-/m1/s1.

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

3-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 535.44 g/mol, XLogP of 5.97, 6 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-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 126334190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).