ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate

C25H28BrN3O6 — CID 126319489

About ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate

ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate (PubChem CID 126319489) has the molecular formula C25H28BrN3O6 and a molecular weight of 546.42 g/mol. Its IUPAC name is ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate
• PubChem CID: 126319489
• Molecular Formula: C25H28BrN3O6
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.12
• IUPAC Name: ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC
• InChI: InChI=1S/C25H28BrN3O6/c1-6-15(3)24-28-19-9-8-17(26)12-18(19)25(31)29(24)27-13-16-10-20(32-4)23(21(11-16)33-5)35-14-22(30)34-7-2/h8-13,15H,6-7,14H2,1-5H3/t15-/m0/s1
• InChIKey: BOLLCUHVESKODF-HNNXBMFYSA-N
• XLogP: 4.51
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	4.51
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 ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate (CID 126319489) is ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate is CCOC(=O)COc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate?

The InChIKey is BOLLCUHVESKODF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28BrN3O6/c1-6-15(3)24-28-19-9-8-17(26)12-18(19)25(31)29(24)27-13-16-10-20(32-4)23(21(11-16)33-5)35-14-22(30)34-7-2/h8-13,15H,6-7,14H2,1-5H3/t15-/m0/s1.

What are the key properties of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate?

ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate has a molecular weight of 546.42 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate is sourced from PubChem (CID 126319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).