2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide

C24H18BrFN4O5 — CID 126363787

About 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126363787) has the molecular formula C24H18BrFN4O5 and a molecular weight of 541.33 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126363787
• Molecular Formula: C24H18BrFN4O5
• Molecular Weight: 541.33 g/mol
• Exact Mass: 540.04
• IUPAC Name: 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C24H18BrFN4O5/c1-34-20-10-15(25)9-14(22(20)35-13-21(31)28-17-6-4-5-16(26)11-17)12-27-30-23(32)18-7-2-3-8-19(18)29-24(30)33/h2-12H,13H2,1H3,(H,28,31)(H,29,33)
• InChIKey: LBYRGZBPFICSIB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.33
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126363787) is 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is LBYRGZBPFICSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O5/c1-34-20-10-15(25)9-14(22(20)35-13-21(31)28-17-6-4-5-16(26)11-17)12-27-30-23(32)18-7-2-3-8-19(18)29-24(30)33/h2-12H,13H2,1H3,(H,28,31)(H,29,33).

What are the key properties of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 541.33 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126363787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).