methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate

C25H26BrN3O5 — CID 126284460

About methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate

methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126284460) has the molecular formula C25H26BrN3O5 and a molecular weight of 528.40 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126284460
• Molecular Formula: C25H26BrN3O5
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.11
• IUPAC Name: methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C25H26BrN3O5/c1-6-8-17-11-16(12-21(32-4)23(17)34-15(3)25(31)33-5)14-27-29-22(7-2)28-20-10-9-18(26)13-19(20)24(29)30/h6,9-15H,1,7-8H2,2-5H3/t15-/m0/s1
• InChIKey: CRUZIUWXNYCWOZ-HNNXBMFYSA-N
• XLogP: 4.28
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate (CID 126284460) is methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate?

The InChIKey is CRUZIUWXNYCWOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26BrN3O5/c1-6-8-17-11-16(12-21(32-4)23(17)34-15(3)25(31)33-5)14-27-29-22(7-2)28-20-10-9-18(26)13-19(20)24(29)30/h6,9-15H,1,7-8H2,2-5H3/t15-/m0/s1.

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

methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 528.40 g/mol, XLogP of 4.28, 9 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126284460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).