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

C27H23Br2FN4O3 — CID 126316753

IUPAC2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C27H23Br2FN4O3/c1-2-3-7-25-33-23-10-9-18(28)13-21(23)27(36)34(25)31-15-17-8-11-24(22(29)12-17)37-16-26(35)32-20-6-4-5-19(30)14-20/h4-6,8-15H,2-3,7,16H2,1H3,(H,32,35)
InChIKeyVZFGXCITXOILBH-UHFFFAOYSA-N
MW630.31 g/mol
LogP6.30
Rot. Bonds9

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

2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126316753) has the molecular formula C27H23Br2FN4O3 and a molecular weight of 630.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126316753
Molecular FormulaC27H23Br2FN4O3
Molecular Weight630.31 g/mol
Exact Mass628.01
IUPAC Name2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C27H23Br2FN4O3/c1-2-3-7-25-33-23-10-9-18(28)13-21(23)27(36)34(25)31-15-17-8-11-24(22(29)12-17)37-16-26(35)32-20-6-4-5-19(30)14-20/h4-6,8-15H,2-3,7,16H2,1H3,(H,32,35)
InChIKeyVZFGXCITXOILBH-UHFFFAOYSA-N
XLogP6.30
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.31
LogP ≤ 56.30
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-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126280788
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126343237
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126327502
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126284249
2-[1-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(3-fluorophenyl)acetamide
CID 126318082
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126324472
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126310090
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126319746
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126298746
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-methylphenyl)acetamide
CID 126315348
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126316753) is 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is VZFGXCITXOILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2FN4O3/c1-2-3-7-25-33-23-10-9-18(28)13-21(23)27(36)34(25)31-15-17-8-11-24(22(29)12-17)37-16-26(35)32-20-6-4-5-19(30)14-20/h4-6,8-15H,2-3,7,16H2,1H3,(H,32,35).
What are the key properties of 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 630.31 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126316753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).