2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C29H29BrN4O4 — CID 126306823

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126306823) has the molecular formula C29H29BrN4O4 and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126306823
• Molecular Formula: C29H29BrN4O4
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H29BrN4O4/c1-5-37-26-14-20(10-13-25(26)38-17-27(35)32-23-9-7-6-8-19(23)4)16-31-34-28(18(2)3)33-24-12-11-21(30)15-22(24)29(34)36/h6-16,18H,5,17H2,1-4H3,(H,32,35)
• InChIKey: YACARAPXONMBFC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	5.89
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-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126306823) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is YACARAPXONMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O4/c1-5-37-26-14-20(10-13-25(26)38-17-27(35)32-23-9-7-6-8-19(23)4)16-31-34-28(18(2)3)33-24-12-11-21(30)15-22(24)29(34)36/h6-16,18H,5,17H2,1-4H3,(H,32,35).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 577.48 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126306823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).