2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide

C26H23BrFN5O3 — CID 126291747

About 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126291747) has the molecular formula C26H23BrFN5O3 and a molecular weight of 552.40 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126291747
• Molecular Formula: C26H23BrFN5O3
• Molecular Weight: 552.40 g/mol
• Exact Mass: 551.10
• IUPAC Name: 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H23BrFN5O3/c1-16-30-23-11-5-18(27)12-22(23)26(35)33(16)29-14-17-4-10-21(32(2)3)13-24(17)36-15-25(34)31-20-8-6-19(28)7-9-20/h4-14H,15H2,1-3H3,(H,31,34)
• InChIKey: UJDKKENUSWLULC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.40
LogP ≤ 5	4.57
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 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide (CID 126291747) is 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is UJDKKENUSWLULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O3/c1-16-30-23-11-5-18(27)12-22(23)26(35)33(16)29-14-17-4-10-21(32(2)3)13-24(17)36-15-25(34)31-20-8-6-19(28)7-9-20/h4-14H,15H2,1-3H3,(H,31,34).

What are the key properties of 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 552.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126291747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).