2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide

C28H26BrFN4O5 — CID 126305105

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126305105) has the molecular formula C28H26BrFN4O5 and a molecular weight of 597.44 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126305105
• Molecular Formula: C28H26BrFN4O5
• Molecular Weight: 597.44 g/mol
• Exact Mass: 596.11
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C28H26BrFN4O5/c1-16(2)27-33-22-9-8-18(29)12-21(22)28(36)34(27)31-14-17-10-23(37-3)26(24(11-17)38-4)39-15-25(35)32-20-7-5-6-19(30)13-20/h5-14,16H,15H2,1-4H3,(H,32,35)
• InChIKey: OPLVNJIQCHNZEG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126305105) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is OPLVNJIQCHNZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN4O5/c1-16(2)27-33-22-9-8-18(29)12-21(22)28(36)34(27)31-14-17-10-23(37-3)26(24(11-17)38-4)39-15-25(35)32-20-7-5-6-19(30)13-20/h5-14,16H,15H2,1-4H3,(H,32,35).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 597.44 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126305105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).