2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C36H35BrN4O5 — CID 126310091

About 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126310091) has the molecular formula C36H35BrN4O5 and a molecular weight of 683.60 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126310091
• Molecular Formula: C36H35BrN4O5
• Molecular Weight: 683.60 g/mol
• Exact Mass: 682.18
• IUPAC Name: 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C36H35BrN4O5/c1-21(2)27-17-28(23(4)15-31(27)44-5)35-40-30-10-8-7-9-26(30)36(43)41(35)38-19-24-16-32(45-6)33(18-29(24)37)46-20-34(42)39-25-13-11-22(3)12-14-25/h7-19,21H,20H2,1-6H3,(H,39,42)
• InChIKey: IOSUKTRYEWUGDG-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.60
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126310091) is 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is IOSUKTRYEWUGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrN4O5/c1-21(2)27-17-28(23(4)15-31(27)44-5)35-40-30-10-8-7-9-26(30)36(43)41(35)38-19-24-16-32(45-6)33(18-29(24)37)46-20-34(42)39-25-13-11-22(3)12-14-25/h7-19,21H,20H2,1-6H3,(H,39,42).

What are the key properties of 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 683.60 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126310091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).