2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid

C21H20BrN3O5 — CID 126285423

IUPAC2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C21H20BrN3O5/c1-3-4-19-24-16-7-6-14(22)10-15(16)21(28)25(19)23-11-13-5-8-17(18(9-13)29-2)30-12-20(26)27/h5-11H,3-4,12H2,1-2H3,(H,26,27)
InChIKeyGOTUCYCHVHFMDY-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.47
Rot. Bonds8

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid (PubChem CID 126285423) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
PubChem CID126285423
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Name2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C21H20BrN3O5/c1-3-4-19-24-16-7-6-14(22)10-15(16)21(28)25(19)23-11-13-5-8-17(18(9-13)29-2)30-12-20(26)27/h5-11H,3-4,12H2,1-2H3,(H,26,27)
InChIKeyGOTUCYCHVHFMDY-UHFFFAOYSA-N
XLogP3.47
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126330198
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126287659
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126312245
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126320001
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126300750
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126326969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid (CID 126285423) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is GOTUCYCHVHFMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c1-3-4-19-24-16-7-6-14(22)10-15(16)21(28)25(19)23-11-13-5-8-17(18(9-13)29-2)30-12-20(26)27/h5-11H,3-4,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 474.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126285423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).