2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide

C21H20BrClN4O3 — CID 126294809

IUPAC2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1
InChIInChI=1S/C21H20BrClN4O3/c1-21(2,3)20-26-16-6-5-13(22)9-14(16)19(29)27(20)25-10-12-4-7-17(15(23)8-12)30-11-18(24)28/h4-10H,11H2,1-3H3,(H2,24,28)
InChIKeyIQAQHVMCRLKHEM-UHFFFAOYSA-N
MW491.77 g/mol
LogP3.86
Rot. Bonds5

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide (PubChem CID 126294809) has the molecular formula C21H20BrClN4O3 and a molecular weight of 491.77 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
PubChem CID126294809
Molecular FormulaC21H20BrClN4O3
Molecular Weight491.77 g/mol
Exact Mass490.04
IUPAC Name2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1
InChIInChI=1S/C21H20BrClN4O3/c1-21(2,3)20-26-16-6-5-13(22)9-14(16)19(29)27(20)25-10-12-4-7-17(15(23)8-12)30-11-18(24)28/h4-10H,11H2,1-3H3,(H2,24,28)
InChIKeyIQAQHVMCRLKHEM-UHFFFAOYSA-N
XLogP3.86
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.77
LogP ≤ 53.86
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-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126288316
6-bromo-2-tert-butyl-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126286915
2-[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126305200
2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126284744
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
CID 126299126
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
CID 126287456
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126283849
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126315124
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126301754

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide?
The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide (CID 126294809) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide?
The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1.
What is the InChIKey of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide?
The InChIKey is IQAQHVMCRLKHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O3/c1-21(2,3)20-26-16-6-5-13(22)9-14(16)19(29)27(20)25-10-12-4-7-17(15(23)8-12)30-11-18(24)28/h4-10H,11H2,1-3H3,(H2,24,28).
What are the key properties of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide?
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide has a molecular weight of 491.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide is sourced from PubChem (CID 126294809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).