2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide

C22H22BrClN4O4 — CID 126333338

IUPAC2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C22H22BrClN4O4/c1-3-4-5-20-27-17-7-6-14(23)10-15(17)22(30)28(20)26-11-13-8-16(24)21(18(9-13)31-2)32-12-19(25)29/h6-11H,3-5,12H2,1-2H3,(H2,25,29)
InChIKeyRCBGVGTWZWPKNX-UHFFFAOYSA-N
MW521.80 g/mol
LogP3.91
Rot. Bonds9

About 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide (PubChem CID 126333338) has the molecular formula C22H22BrClN4O4 and a molecular weight of 521.80 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
PubChem CID126333338
Molecular FormulaC22H22BrClN4O4
Molecular Weight521.80 g/mol
Exact Mass520.05
IUPAC Name2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C22H22BrClN4O4/c1-3-4-5-20-27-17-7-6-14(23)10-15(17)22(30)28(20)26-11-13-8-16(24)21(18(9-13)31-2)32-12-19(25)29/h6-11H,3-5,12H2,1-2H3,(H2,25,29)
InChIKeyRCBGVGTWZWPKNX-UHFFFAOYSA-N
XLogP3.91
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide with MolForge

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Related Compounds

propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126325640
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 126310638
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126312245
6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126319843
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126288316
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
CID 126336546
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126333458
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126299222
2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126326969
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126287659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide (CID 126333338) is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1.
What is the InChIKey of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
The InChIKey is RCBGVGTWZWPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O4/c1-3-4-5-20-27-17-7-6-14(23)10-15(17)22(30)28(20)26-11-13-8-16(24)21(18(9-13)31-2)32-12-19(25)29/h6-11H,3-5,12H2,1-2H3,(H2,25,29).
What are the key properties of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide has a molecular weight of 521.80 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126333338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).