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

C26H29BrClN3O5 — CID 126325845

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

ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate (PubChem CID 126325845) has the molecular formula C26H29BrClN3O5 and a molecular weight of 578.89 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
• PubChem CID: 126325845
• Molecular Formula: C26H29BrClN3O5
• Molecular Weight: 578.89 g/mol
• Exact Mass: 577.10
• IUPAC Name: ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC
• InChI: InChI=1S/C26H29BrClN3O5/c1-6-15(4)24-30-21-10-9-18(27)13-19(21)25(32)31(24)29-14-17-11-20(28)23(22(12-17)34-7-2)36-16(5)26(33)35-8-3/h9-16H,6-8H2,1-5H3/t15-,16-/m0/s1
• InChIKey: KLKYQNDRTDNKFG-HOTGVXAUSA-N
• XLogP: 5.94
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.89
LogP ≤ 5	5.94
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 ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate (CID 126325845) is ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC.

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

The InChIKey is KLKYQNDRTDNKFG-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H29BrClN3O5/c1-6-15(4)24-30-21-10-9-18(27)13-19(21)25(32)31(24)29-14-17-11-20(28)23(22(12-17)34-7-2)36-16(5)26(33)35-8-3/h9-16H,6-8H2,1-5H3/t15-,16-/m0/s1.

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

ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate has a molecular weight of 578.89 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126325845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).