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

C25H19Br2FN4O4 — CID 126287118

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

2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126287118) has the molecular formula C25H19Br2FN4O4 and a molecular weight of 618.26 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126287118
• Molecular Formula: C25H19Br2FN4O4
• Molecular Weight: 618.26 g/mol
• Exact Mass: 615.98
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H19Br2FN4O4/c1-14-30-20-8-7-16(26)10-18(20)25(34)32(14)29-12-15-9-17(27)11-22(35-2)24(15)36-13-23(33)31-21-6-4-3-5-19(21)28/h3-12H,13H2,1-2H3,(H,31,33)
• InChIKey: LCNBXKPSMXXHIA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.26
LogP ≤ 5	5.28
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-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126287118) is 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is LCNBXKPSMXXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2FN4O4/c1-14-30-20-8-7-16(26)10-18(20)25(34)32(14)29-12-15-9-17(27)11-22(35-2)24(15)36-13-23(33)31-21-6-4-3-5-19(21)28/h3-12H,13H2,1-2H3,(H,31,33).

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

2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 618.26 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126287118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).