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

C24H25BrIN3O5 — CID 126316323

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

methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126316323) has the molecular formula C24H25BrIN3O5 and a molecular weight of 642.29 g/mol. Its IUPAC name is methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126316323
• Molecular Formula: C24H25BrIN3O5
• Molecular Weight: 642.29 g/mol
• Exact Mass: 641.00
• IUPAC Name: methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C24H25BrIN3O5/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)33-6-2)34-13-21(30)32-4/h7-12,14H,5-6,13H2,1-4H3/t14-/m0/s1
• InChIKey: RNYDOALYZGFFQC-AWEZNQCLSA-N
• XLogP: 5.11
• 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	642.29
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126316323) is methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is RNYDOALYZGFFQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25BrIN3O5/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)33-6-2)34-13-21(30)32-4/h7-12,14H,5-6,13H2,1-4H3/t14-/m0/s1.

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

methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 642.29 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126316323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).