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

C25H28BrN3O5 — CID 126328346

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

methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate (PubChem CID 126328346) has the molecular formula C25H28BrN3O5 and a molecular weight of 530.42 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
• PubChem CID: 126328346
• Molecular Formula: C25H28BrN3O5
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.12
• IUPAC Name: methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC
• InChI: InChI=1S/C25H28BrN3O5/c1-6-15(3)23-28-20-10-9-18(26)13-19(20)24(30)29(23)27-14-17-8-11-21(22(12-17)33-7-2)34-16(4)25(31)32-5/h8-16H,6-7H2,1-5H3/t15-,16-/m1/s1
• InChIKey: JHBJDGDAMSUDFV-HZPDHXFCSA-N
• XLogP: 4.89
• 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	530.42
LogP ≤ 5	4.89
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-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate (CID 126328346) is methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC.

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

The InChIKey is JHBJDGDAMSUDFV-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H28BrN3O5/c1-6-15(3)23-28-20-10-9-18(26)13-19(20)24(30)29(23)27-14-17-8-11-21(22(12-17)33-7-2)34-16(4)25(31)32-5/h8-16H,6-7H2,1-5H3/t15-,16-/m1/s1.

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

methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate has a molecular weight of 530.42 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126328346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).