2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide

C33H32BrN5O3 — CID 126299936

About 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide

2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide (PubChem CID 126299936) has the molecular formula C33H32BrN5O3 and a molecular weight of 626.56 g/mol. Its IUPAC name is 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
• PubChem CID: 126299936
• Molecular Formula: C33H32BrN5O3
• Molecular Weight: 626.56 g/mol
• Exact Mass: 625.17
• IUPAC Name: 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
• SMILES: Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C33H32BrN5O3/c1-21-17-23(19-35-39-31(41)28-18-24(34)11-16-29(28)37-32(39)33(3,4)5)22(2)38(21)26-12-14-27(15-13-26)42-20-30(40)36-25-9-7-6-8-10-25/h6-19H,20H2,1-5H3,(H,36,40)
• InChIKey: ZYLJMBKVFCLSSL-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide (CID 126299936) is 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide is Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccccc2)cc1.

What is the InChIKey of 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

The InChIKey is ZYLJMBKVFCLSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN5O3/c1-21-17-23(19-35-39-31(41)28-18-24(34)11-16-29(28)37-32(39)33(3,4)5)22(2)38(21)26-12-14-27(15-13-26)42-20-30(40)36-25-9-7-6-8-10-25/h6-19H,20H2,1-5H3,(H,36,40).

What are the key properties of 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide?

2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide has a molecular weight of 626.56 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126299936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).