methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate

C23H24BrN3O6 — CID 126310795

About methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate

methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate (PubChem CID 126310795) has the molecular formula C23H24BrN3O6 and a molecular weight of 518.36 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate
• PubChem CID: 126310795
• Molecular Formula: C23H24BrN3O6
• Molecular Weight: 518.36 g/mol
• Exact Mass: 517.08
• IUPAC Name: methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1
• InChI: InChI=1S/C23H24BrN3O6/c1-6-20-26-17-8-7-15(24)11-16(17)22(28)27(20)25-12-14-9-18(30-3)21(19(10-14)31-4)33-13(2)23(29)32-5/h7-13H,6H2,1-5H3/t13-/m1/s1
• InChIKey: KLAVIKOAIRUZFL-CYBMUJFWSA-N
• XLogP: 3.56
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.36
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate (CID 126310795) is methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1.

What is the InChIKey of methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate?

The InChIKey is KLAVIKOAIRUZFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24BrN3O6/c1-6-20-26-17-8-7-15(24)11-16(17)22(28)27(20)25-12-14-9-18(30-3)21(19(10-14)31-4)33-13(2)23(29)32-5/h7-13H,6H2,1-5H3/t13-/m1/s1.

What are the key properties of methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate?

methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate has a molecular weight of 518.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate is sourced from PubChem (CID 126310795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).