methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

C24H26BrN3O5 — CID 126281862

About methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (PubChem CID 126281862) has the molecular formula C24H26BrN3O5 and a molecular weight of 516.39 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
• PubChem CID: 126281862
• Molecular Formula: C24H26BrN3O5
• Molecular Weight: 516.39 g/mol
• Exact Mass: 515.11
• IUPAC Name: methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC
• InChI: InChI=1S/C24H26BrN3O5/c1-14(22(30)32-6)33-20-15(8-7-9-19(20)31-5)13-26-28-21(29)17-12-16(25)10-11-18(17)27-23(28)24(2,3)4/h7-14H,1-6H3/t14-/m0/s1
• InChIKey: LKNQQQTVAUELQG-AWEZNQCLSA-N
• XLogP: 4.29
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	4.29
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 (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (CID 126281862) is methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC.

What is the InChIKey of methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The InChIKey is LKNQQQTVAUELQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26BrN3O5/c1-14(22(30)32-6)33-20-15(8-7-9-19(20)31-5)13-26-28-21(29)17-12-16(25)10-11-18(17)27-23(28)24(2,3)4/h7-14H,1-6H3/t14-/m0/s1.

What are the key properties of methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate has a molecular weight of 516.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126281862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).