2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C27H24BrIN4O4 — CID 126308336

About 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126308336) has the molecular formula C27H24BrIN4O4 and a molecular weight of 675.32 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126308336
• Molecular Formula: C27H24BrIN4O4
• Molecular Weight: 675.32 g/mol
• Exact Mass: 674.00
• IUPAC Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C27H24BrIN4O4/c1-4-24-32-22-10-7-18(28)13-20(22)27(35)33(24)30-14-17-11-21(29)26(23(12-17)36-3)37-15-25(34)31-19-8-5-16(2)6-9-19/h5-14H,4,15H2,1-3H3,(H,31,34)
• InChIKey: FMNMYFCPCZRRGC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.32
LogP ≤ 5	5.54
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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126308336) is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1.

What is the InChIKey of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is FMNMYFCPCZRRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrIN4O4/c1-4-24-32-22-10-7-18(28)13-20(22)27(35)33(24)30-14-17-11-21(29)26(23(12-17)36-3)37-15-25(34)31-19-8-5-16(2)6-9-19/h5-14H,4,15H2,1-3H3,(H,31,34).

What are the key properties of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 675.32 g/mol, XLogP of 5.54, 8 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126308336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).