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

C29H33BrN4O2 — CID 126316175

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

6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126316175) has the molecular formula C29H33BrN4O2 and a molecular weight of 549.51 g/mol. Its IUPAC name is 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126316175
• Molecular Formula: C29H33BrN4O2
• Molecular Weight: 549.51 g/mol
• Exact Mass: 548.18
• IUPAC Name: 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(C)(C)C)cc2)c1C
• InChI: InChI=1S/C29H33BrN4O2/c1-7-8-27-32-26-14-9-22(30)16-25(26)28(35)34(27)31-17-21-15-19(2)33(20(21)3)23-10-12-24(13-11-23)36-18-29(4,5)6/h9-17H,7-8,18H2,1-6H3
• InChIKey: PEMBEIQAACROFD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
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 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126316175) is 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(C)(C)C)cc2)c1C.

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

The InChIKey is PEMBEIQAACROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O2/c1-7-8-27-32-26-14-9-22(30)16-25(26)28(35)34(27)31-17-21-15-19(2)33(20(21)3)23-10-12-24(13-11-23)36-18-29(4,5)6/h9-17H,7-8,18H2,1-6H3.

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

6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 549.51 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126316175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).