2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide

C26H21BrClFN4O3 — CID 126295929

IUPAC2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H21BrClFN4O3/c1-15(2)25-32-22-8-6-17(27)11-21(22)26(35)33(25)30-13-16-10-18(28)7-9-23(16)36-14-24(34)31-20-5-3-4-19(29)12-20/h3-13,15H,14H2,1-2H3,(H,31,34)
InChIKeyOXHMNCQDTJODBH-UHFFFAOYSA-N
MW571.83 g/mol
LogP5.97
Rot. Bonds7

About 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126295929) has the molecular formula C26H21BrClFN4O3 and a molecular weight of 571.83 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126295929
Molecular FormulaC26H21BrClFN4O3
Molecular Weight571.83 g/mol
Exact Mass570.05
IUPAC Name2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C26H21BrClFN4O3/c1-15(2)25-32-22-8-6-17(27)11-21(22)26(35)33(25)30-13-16-10-18(28)7-9-23(16)36-14-24(34)31-20-5-3-4-19(29)12-20/h3-13,15H,14H2,1-2H3,(H,31,34)
InChIKeyOXHMNCQDTJODBH-UHFFFAOYSA-N
XLogP5.97
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 55.97
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-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126283714
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126287213
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126305105
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126306274
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126307124
2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126299942
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126317702
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126284565
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126288232
2-[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126330312
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307818
2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
CID 126288518

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide (CID 126295929) is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is OXHMNCQDTJODBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClFN4O3/c1-15(2)25-32-22-8-6-17(27)11-21(22)26(35)33(25)30-13-16-10-18(28)7-9-23(16)36-14-24(34)31-20-5-3-4-19(29)12-20/h3-13,15H,14H2,1-2H3,(H,31,34).
What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide?
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 571.83 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126295929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).