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

C24H25BrClN3O5 — CID 126321188

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

ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 126321188) has the molecular formula C24H25BrClN3O5 and a molecular weight of 550.84 g/mol. Its IUPAC name is ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 126321188
• Molecular Formula: C24H25BrClN3O5
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.07
• IUPAC Name: ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC
• InChI: InChI=1S/C24H25BrClN3O5/c1-5-14(3)23-28-19-8-7-16(25)11-17(19)24(31)29(23)27-12-15-9-18(26)22(20(10-15)32-4)34-13-21(30)33-6-2/h7-12,14H,5-6,13H2,1-4H3/t14-/m0/s1
• InChIKey: MITGZHKAZPBSET-AWEZNQCLSA-N
• XLogP: 5.16
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	5.16
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 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (CID 126321188) is ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)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-chloro-6-methoxyphenoxy]acetate?

The InChIKey is MITGZHKAZPBSET-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25BrClN3O5/c1-5-14(3)23-28-19-8-7-16(25)11-17(19)24(31)29(23)27-12-15-9-18(26)22(20(10-15)32-4)34-13-21(30)33-6-2/h7-12,14H,5-6,13H2,1-4H3/t14-/m0/s1.

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

ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 550.84 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).