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

C28H25Br2ClN4O3 — CID 126322576

IUPAC2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H25Br2ClN4O3/c1-3-4-5-25-34-24-11-8-19(29)13-22(24)28(37)35(25)32-15-18-12-20(31)14-23(30)27(18)38-16-26(36)33-21-9-6-17(2)7-10-21/h6-15H,3-5,16H2,1-2H3,(H,33,36)
InChIKeyXPJZKQRPMMKXFK-UHFFFAOYSA-N
MW660.79 g/mol
LogP7.13
Rot. Bonds9

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

2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126322576) has the molecular formula C28H25Br2ClN4O3 and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126322576
Molecular FormulaC28H25Br2ClN4O3
Molecular Weight660.79 g/mol
Exact Mass658.00
IUPAC Name2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H25Br2ClN4O3/c1-3-4-5-25-34-24-11-8-19(29)13-22(24)28(37)35(25)32-15-18-12-20(31)14-23(30)27(18)38-16-26(36)33-21-9-6-17(2)7-10-21/h6-15H,3-5,16H2,1-2H3,(H,33,36)
InChIKeyXPJZKQRPMMKXFK-UHFFFAOYSA-N
XLogP7.13
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126328776
2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126318724
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126319746
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126315348
2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126325970
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126327435
2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126317366
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126323917
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide (CID 126322576) is 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is XPJZKQRPMMKXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2ClN4O3/c1-3-4-5-25-34-24-11-8-19(29)13-22(24)28(37)35(25)32-15-18-12-20(31)14-23(30)27(18)38-16-26(36)33-21-9-6-17(2)7-10-21/h6-15H,3-5,16H2,1-2H3,(H,33,36).
What are the key properties of 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 660.79 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126322576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).