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

C23H23BrIN3O4 — CID 126321775

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

methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate (PubChem CID 126321775) has the molecular formula C23H23BrIN3O4 and a molecular weight of 612.26 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate
• PubChem CID: 126321775
• Molecular Formula: C23H23BrIN3O4
• Molecular Weight: 612.26 g/mol
• Exact Mass: 610.99
• IUPAC Name: methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(I)c1
• InChI: InChI=1S/C23H23BrIN3O4/c1-5-13(2)21-27-19-8-7-16(24)11-17(19)22(29)28(21)26-12-15-6-9-20(18(25)10-15)32-14(3)23(30)31-4/h6-14H,5H2,1-4H3/t13-,14+/m0/s1
• InChIKey: WFVGRADYXMKVGY-UONOGXRCSA-N
• XLogP: 5.10
• 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	612.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate (CID 126321775) is methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(I)c1.

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

The InChIKey is WFVGRADYXMKVGY-UONOGXRCSA-N. The full InChI is InChI=1S/C23H23BrIN3O4/c1-5-13(2)21-27-19-8-7-16(24)11-17(19)22(29)28(21)26-12-15-6-9-20(18(25)10-15)32-14(3)23(30)31-4/h6-14H,5H2,1-4H3/t13-,14+/m0/s1.

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

methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate has a molecular weight of 612.26 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126321775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).