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

C29H28Br2N4O4 — CID 126289975

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

2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126289975) has the molecular formula C29H28Br2N4O4 and a molecular weight of 656.38 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126289975
• Molecular Formula: C29H28Br2N4O4
• Molecular Weight: 656.38 g/mol
• Exact Mass: 654.05
• IUPAC Name: 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H28Br2N4O4/c1-5-38-25-13-19(12-23(31)27(25)39-16-26(36)33-21-9-6-18(4)7-10-21)15-32-35-28(17(2)3)34-24-11-8-20(30)14-22(24)29(35)37/h6-15,17H,5,16H2,1-4H3,(H,33,36)
• InChIKey: QGHNPNYIQINFEC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.38
LogP ≤ 5	6.65
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-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126289975) is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is QGHNPNYIQINFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2N4O4/c1-5-38-25-13-19(12-23(31)27(25)39-16-26(36)33-21-9-6-18(4)7-10-21)15-32-35-28(17(2)3)34-24-11-8-20(30)14-22(24)29(35)37/h6-15,17H,5,16H2,1-4H3,(H,33,36).

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

2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 656.38 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126289975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).