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

C26H21Br2FN4O3 — CID 126327502

IUPAC2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C26H21Br2FN4O3/c1-2-3-24-32-22-10-5-17(27)13-20(22)26(35)33(24)30-14-16-4-11-23(21(28)12-16)36-15-25(34)31-19-8-6-18(29)7-9-19/h4-14H,2-3,15H2,1H3,(H,31,34)
InChIKeyGCFIUWAMIBXDGH-UHFFFAOYSA-N
MW616.29 g/mol
LogP5.91
Rot. Bonds8

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

2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126327502) has the molecular formula C26H21Br2FN4O3 and a molecular weight of 616.29 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126327502
Molecular FormulaC26H21Br2FN4O3
Molecular Weight616.29 g/mol
Exact Mass614.00
IUPAC Name2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C26H21Br2FN4O3/c1-2-3-24-32-22-10-5-17(27)13-20(22)26(35)33(24)30-14-16-4-11-23(21(28)12-16)36-15-25(34)31-19-8-6-18(29)7-9-19/h4-14H,2-3,15H2,1H3,(H,31,34)
InChIKeyGCFIUWAMIBXDGH-UHFFFAOYSA-N
XLogP5.91
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.29
LogP ≤ 55.91
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]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126323917
2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126321671
2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126316753
2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126310090
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126280788
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-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126343237
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126319746
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126320001
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126283804
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide
CID 126325587

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126327502) is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is GCFIUWAMIBXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2FN4O3/c1-2-3-24-32-22-10-5-17(27)13-20(22)26(35)33(24)30-14-16-4-11-23(21(28)12-16)36-15-25(34)31-19-8-6-18(29)7-9-19/h4-14H,2-3,15H2,1H3,(H,31,34).
What are the key properties of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 616.29 g/mol, XLogP of 5.91, 8 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-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126327502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).