[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate

C23H23BrClN3O4 — CID 126328813

About [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate

[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate (PubChem CID 126328813) has the molecular formula C23H23BrClN3O4 and a molecular weight of 520.81 g/mol. Its IUPAC name is [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate
• PubChem CID: 126328813
• Molecular Formula: C23H23BrClN3O4
• Molecular Weight: 520.81 g/mol
• Exact Mass: 519.06
• IUPAC Name: [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O
• InChI: InChI=1S/C23H23BrClN3O4/c1-5-13(3)22-27-19-8-7-16(24)11-17(19)23(30)28(22)26-12-15-9-18(25)21(32-14(4)29)20(10-15)31-6-2/h7-13H,5-6H2,1-4H3/t13-/m0/s1
• InChIKey: KJMVMIUZTQRJPS-ZDUSSCGKSA-N
• XLogP: 5.53
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.81
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate?

The IUPAC name of [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate (CID 126328813) is [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate.

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

The canonical SMILES for [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O.

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

The InChIKey is KJMVMIUZTQRJPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23BrClN3O4/c1-5-13(3)22-27-19-8-7-16(24)11-17(19)23(30)28(22)26-12-15-9-18(25)21(32-14(4)29)20(10-15)31-6-2/h7-13H,5-6H2,1-4H3/t13-/m0/s1.

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

[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate has a molecular weight of 520.81 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate is sourced from PubChem (CID 126328813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).