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

C29H29BrN4O4 — CID 126325052

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

4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid (PubChem CID 126325052) has the molecular formula C29H29BrN4O4 and a molecular weight of 577.48 g/mol. Its IUPAC name is 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
• PubChem CID: 126325052
• Molecular Formula: C29H29BrN4O4
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.14
• IUPAC Name: 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H29BrN4O4/c1-5-18(2)27-32-25-13-11-22(30)14-24(25)28(35)34(27)31-16-21-10-12-23(33(3)4)15-26(21)38-17-19-6-8-20(9-7-19)29(36)37/h6-16,18H,5,17H2,1-4H3,(H,36,37)/t18-/m0/s1
• InChIKey: YQRVAVQQOVXPIR-SFHVURJKSA-N
• XLogP: 5.90
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid (CID 126325052) is 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is YQRVAVQQOVXPIR-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29BrN4O4/c1-5-18(2)27-32-25-13-11-22(30)14-24(25)28(35)34(27)31-16-21-10-12-23(33(3)4)15-26(21)38-17-19-6-8-20(9-7-19)29(36)37/h6-16,18H,5,17H2,1-4H3,(H,36,37)/t18-/m0/s1.

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

4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid has a molecular weight of 577.48 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126325052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).