2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide

C31H27BrClN5O3 — CID 126305344

About 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126305344) has the molecular formula C31H27BrClN5O3 and a molecular weight of 632.95 g/mol. Its IUPAC name is 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126305344
• Molecular Formula: C31H27BrClN5O3
• Molecular Weight: 632.95 g/mol
• Exact Mass: 631.10
• IUPAC Name: 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)c1C
• InChI: InChI=1S/C31H27BrClN5O3/c1-4-29-36-28-14-5-22(32)16-27(28)31(40)38(29)34-17-21-15-19(2)37(20(21)3)25-10-12-26(13-11-25)41-18-30(39)35-24-8-6-23(33)7-9-24/h5-17H,4,18H2,1-3H3,(H,35,39)
• InChIKey: YYDAWMYRSRZXRL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.95
LogP ≤ 5	6.68
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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126305344) is 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)c1C.

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

The InChIKey is YYDAWMYRSRZXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrClN5O3/c1-4-29-36-28-14-5-22(32)16-27(28)31(40)38(29)34-17-21-15-19(2)37(20(21)3)25-10-12-26(13-11-25)41-18-30(39)35-24-8-6-23(33)7-9-24/h5-17H,4,18H2,1-3H3,(H,35,39).

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

2-[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 632.95 g/mol, XLogP of 6.68, 8 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126305344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).