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

C27H23Br2FN4O3 — CID 126310090

IUPAC2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H23Br2FN4O3/c1-2-3-4-25-33-23-11-5-19(29)14-22(23)27(36)34(25)31-15-17-13-18(28)6-12-24(17)37-16-26(35)32-21-9-7-20(30)8-10-21/h5-15H,2-4,16H2,1H3,(H,32,35)
InChIKeyOXTGKIXUOAKRNL-UHFFFAOYSA-N
MW630.31 g/mol
LogP6.30
Rot. Bonds9

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

2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126310090) has the molecular formula C27H23Br2FN4O3 and a molecular weight of 630.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126310090
Molecular FormulaC27H23Br2FN4O3
Molecular Weight630.31 g/mol
Exact Mass628.01
IUPAC Name2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H23Br2FN4O3/c1-2-3-4-25-33-23-11-5-19(29)14-22(23)27(36)34(25)31-15-17-13-18(28)6-12-24(17)37-16-26(35)32-21-9-7-20(30)8-10-21/h5-15H,2-4,16H2,1H3,(H,32,35)
InChIKeyOXTGKIXUOAKRNL-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-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126327502
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126284565
2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126321671
2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126313098
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611
2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126316753
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126319746
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837
2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126318724
2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126325970
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126323917
2-[1-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(3-fluorophenyl)acetamide
CID 126318082

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126310090) is 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is OXTGKIXUOAKRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2FN4O3/c1-2-3-4-25-33-23-11-5-19(29)14-22(23)27(36)34(25)31-15-17-13-18(28)6-12-24(17)37-16-26(35)32-21-9-7-20(30)8-10-21/h5-15H,2-4,16H2,1H3,(H,32,35).
What are the key properties of 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-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-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126310090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).