2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide

C29H27BrFIN4O4 — CID 126311666

About 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126311666) has the molecular formula C29H27BrFIN4O4 and a molecular weight of 721.36 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126311666
• Molecular Formula: C29H27BrFIN4O4
• Molecular Weight: 721.36 g/mol
• Exact Mass: 720.02
• IUPAC Name: 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C29H27BrFIN4O4/c1-4-17(3)28-35-23-11-10-19(30)14-20(23)29(38)36(28)33-15-18-12-22(32)27(25(13-18)39-5-2)40-16-26(37)34-24-9-7-6-8-21(24)31/h6-15,17H,4-5,16H2,1-3H3,(H,34,37)/t17-/m0/s1
• InChIKey: VUHUKKZOSGBFMZ-KRWDZBQOSA-N
• XLogP: 6.71
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.36
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
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 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide (CID 126311666) is 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is VUHUKKZOSGBFMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27BrFIN4O4/c1-4-17(3)28-35-23-11-10-19(30)14-20(23)29(38)36(28)33-15-18-12-22(32)27(25(13-18)39-5-2)40-16-26(37)34-24-9-7-6-8-21(24)31/h6-15,17H,4-5,16H2,1-3H3,(H,34,37)/t17-/m0/s1.

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

2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 721.36 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126311666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).