2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide

C29H27BrN4O4 — CID 126296554

About 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126296554) has the molecular formula C29H27BrN4O4 and a molecular weight of 575.46 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126296554
• Molecular Formula: C29H27BrN4O4
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.12
• IUPAC Name: 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H27BrN4O4/c1-5-8-21-13-20(16-31-34-19(3)32-25-12-11-22(30)15-23(25)29(34)36)14-26(37-4)28(21)38-17-27(35)33-24-10-7-6-9-18(24)2/h5-7,9-16H,1,8,17H2,2-4H3,(H,33,35)
• InChIKey: SNCJUDRWIOBEAC-UHFFFAOYSA-N
• XLogP: 5.41
• 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	575.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide (CID 126296554) is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide is C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is SNCJUDRWIOBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O4/c1-5-8-21-13-20(16-31-34-19(3)32-25-12-11-22(30)15-23(25)29(34)36)14-26(37-4)28(21)38-17-27(35)33-24-10-7-6-9-18(24)2/h5-7,9-16H,1,8,17H2,2-4H3,(H,33,35).

What are the key properties of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 575.46 g/mol, XLogP of 5.41, 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-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126296554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).