methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate

C22H21BrClN3O5 — CID 126314781

About methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate

methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate (PubChem CID 126314781) has the molecular formula C22H21BrClN3O5 and a molecular weight of 522.78 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
• PubChem CID: 126314781
• Molecular Formula: C22H21BrClN3O5
• Molecular Weight: 522.78 g/mol
• Exact Mass: 521.04
• IUPAC Name: methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C22H21BrClN3O5/c1-5-31-19-9-14(8-17(24)20(19)32-12(2)22(29)30-4)11-25-27-13(3)26-18-7-6-15(23)10-16(18)21(27)28/h6-12H,5H2,1-4H3/t12-/m0/s1
• InChIKey: ZFDUFNIJCPAKKY-LBPRGKRZSA-N
• XLogP: 4.34
• 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	522.78
LogP ≤ 5	4.34
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 (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate (CID 126314781) is methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate?

The InChIKey is ZFDUFNIJCPAKKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21BrClN3O5/c1-5-31-19-9-14(8-17(24)20(19)32-12(2)22(29)30-4)11-25-27-13(3)26-18-7-6-15(23)10-16(18)21(27)28/h6-12H,5H2,1-4H3/t12-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate?

methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate has a molecular weight of 522.78 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126314781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).