6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one

C24H21BrCl2N4O — CID 126306877

About 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126306877) has the molecular formula C24H21BrCl2N4O and a molecular weight of 532.27 g/mol. Its IUPAC name is 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126306877
• Molecular Formula: C24H21BrCl2N4O
• Molecular Weight: 532.27 g/mol
• Exact Mass: 530.03
• IUPAC Name: 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(Cl)cc2Cl)c1C
• InChI: InChI=1S/C24H21BrCl2N4O/c1-4-5-23-29-21-8-6-17(25)11-19(21)24(32)31(23)28-13-16-10-14(2)30(15(16)3)22-9-7-18(26)12-20(22)27/h6-13H,4-5H2,1-3H3
• InChIKey: ALACAKPXTIRLOU-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.27
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126306877) is 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(Cl)cc2Cl)c1C.

What is the InChIKey of 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is ALACAKPXTIRLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N4O/c1-4-5-23-29-21-8-6-17(25)11-19(21)24(32)31(23)28-13-16-10-14(2)30(15(16)3)22-9-7-18(26)12-20(22)27/h6-13H,4-5H2,1-3H3.

What are the key properties of 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 532.27 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126306877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).