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

C22H21Br2N3O5 — CID 126305997

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

methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (PubChem CID 126305997) has the molecular formula C22H21Br2N3O5 and a molecular weight of 567.23 g/mol. Its IUPAC name is methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
• PubChem CID: 126305997
• Molecular Formula: C22H21Br2N3O5
• Molecular Weight: 567.23 g/mol
• Exact Mass: 564.98
• IUPAC Name: methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)OC)c(OC)c1
• InChI: InChI=1S/C22H21Br2N3O5/c1-5-19-26-17-7-6-14(23)10-15(17)21(28)27(19)25-11-13-8-16(24)20(18(9-13)30-3)32-12(2)22(29)31-4/h6-12H,5H2,1-4H3/t12-/m1/s1
• InChIKey: SHPRPUIQUPKBRM-GFCCVEGCSA-N
• XLogP: 4.32
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.23
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
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 methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (CID 126305997) is methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

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

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

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

The InChIKey is SHPRPUIQUPKBRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21Br2N3O5/c1-5-19-26-17-7-6-14(23)10-15(17)21(28)27(19)25-11-13-8-16(24)20(18(9-13)30-3)32-12(2)22(29)31-4/h6-12H,5H2,1-4H3/t12-/m1/s1.

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

methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate has a molecular weight of 567.23 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126305997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).