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

C31H30Br2N4O4 — CID 126319916

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

2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126319916) has the molecular formula C31H30Br2N4O4 and a molecular weight of 682.41 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126319916
• Molecular Formula: C31H30Br2N4O4
• Molecular Weight: 682.41 g/mol
• Exact Mass: 680.06
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H30Br2N4O4/c1-19-8-11-24(12-9-19)35-28(38)18-41-29-21(14-23(33)16-27(29)40-2)17-34-37-30(20-6-4-3-5-7-20)36-26-13-10-22(32)15-25(26)31(37)39/h8-17,20H,3-7,18H2,1-2H3,(H,35,38)
• InChIKey: PKRVBMFWIIPBCF-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.41
LogP ≤ 5	7.19
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-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126319916) is 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is PKRVBMFWIIPBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Br2N4O4/c1-19-8-11-24(12-9-19)35-28(38)18-41-29-21(14-23(33)16-27(29)40-2)17-34-37-30(20-6-4-3-5-7-20)36-26-13-10-22(32)15-25(26)31(37)39/h8-17,20H,3-7,18H2,1-2H3,(H,35,38).

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

2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 682.41 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126319916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).