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

C26H22BrClN4O3 — CID 126283714

IUPAC2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H22BrClN4O3/c1-16(2)25-31-22-10-8-18(27)13-21(22)26(34)32(25)29-14-17-12-19(28)9-11-23(17)35-15-24(33)30-20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,30,33)
InChIKeyBCJMPTUJWARJRU-UHFFFAOYSA-N
MW553.84 g/mol
LogP5.84
Rot. Bonds7

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

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide (PubChem CID 126283714) has the molecular formula C26H22BrClN4O3 and a molecular weight of 553.84 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
PubChem CID126283714
Molecular FormulaC26H22BrClN4O3
Molecular Weight553.84 g/mol
Exact Mass552.06
IUPAC Name2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H22BrClN4O3/c1-16(2)25-31-22-10-8-18(27)13-21(22)26(34)32(25)29-14-17-12-19(28)9-11-23(17)35-15-24(33)30-20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,30,33)
InChIKeyBCJMPTUJWARJRU-UHFFFAOYSA-N
XLogP5.84
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 55.84
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-(3-fluorophenyl)acetamide
CID 126295929
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126307124
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126288232
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126284226
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-phenylacetamide
CID 126290466
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126295047
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307818
2-[1-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxy-N-(4-chlorophenyl)acetamide
CID 126343395
2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126313098
2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
CID 126288518
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126284565
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126285681

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-phenylacetamide?
The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide (CID 126283714) is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
The InChIKey is BCJMPTUJWARJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O3/c1-16(2)25-31-22-10-8-18(27)13-21(22)26(34)32(25)29-14-17-12-19(28)9-11-23(17)35-15-24(33)30-20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,30,33).
What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide?
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide has a molecular weight of 553.84 g/mol, XLogP of 5.84, 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-phenylacetamide is sourced from PubChem (CID 126283714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).