methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate

C24H25BrClN3O5 — CID 126326269

About methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate

methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (PubChem CID 126326269) has the molecular formula C24H25BrClN3O5 and a molecular weight of 550.84 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• PubChem CID: 126326269
• Molecular Formula: C24H25BrClN3O5
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.07
• IUPAC Name: methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c1
• InChI: InChI=1S/C24H25BrClN3O5/c1-6-13(2)22-28-19-8-7-16(25)11-17(19)23(30)29(22)27-12-15-9-18(26)21(20(10-15)32-4)34-14(3)24(31)33-5/h7-14H,6H2,1-5H3/t13-,14+/m1/s1
• InChIKey: BUPHCZAVNHXQJW-KGLIPLIRSA-N
• XLogP: 5.16
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• 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 methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (CID 126326269) is methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c1.

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

The InChIKey is BUPHCZAVNHXQJW-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H25BrClN3O5/c1-6-13(2)22-28-19-8-7-16(25)11-17(19)23(30)29(22)27-12-15-9-18(26)21(20(10-15)32-4)34-14(3)24(31)33-5/h7-14H,6H2,1-5H3/t13-,14+/m1/s1.

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

methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate has a molecular weight of 550.84 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126326269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).