2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide

C29H27Br2FN4O4 — CID 126317702

About 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126317702) has the molecular formula C29H27Br2FN4O4 and a molecular weight of 674.37 g/mol. Its IUPAC name is 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126317702
• Molecular Formula: C29H27Br2FN4O4
• Molecular Weight: 674.37 g/mol
• Exact Mass: 672.04
• IUPAC Name: 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C29H27Br2FN4O4/c1-4-17(3)28-35-24-10-9-19(30)12-22(24)29(38)36(28)33-15-18-11-25(39-5-2)26(14-23(18)31)40-16-27(37)34-21-8-6-7-20(32)13-21/h6-15,17H,4-5,16H2,1-3H3,(H,34,37)/t17-/m1/s1
• InChIKey: ALWJEGQUETVMSV-QGZVFWFLSA-N
• XLogP: 6.87
• 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	674.37
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126317702) is 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is ALWJEGQUETVMSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27Br2FN4O4/c1-4-17(3)28-35-24-10-9-19(30)12-22(24)29(38)36(28)33-15-18-11-25(39-5-2)26(14-23(18)31)40-16-27(37)34-21-8-6-7-20(32)13-21/h6-15,17H,4-5,16H2,1-3H3,(H,34,37)/t17-/m1/s1.

What are the key properties of 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 674.37 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).