methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate

C20H17Br2N3O5 — CID 126293695

IUPACmethyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC
InChIInChI=1S/C20H17Br2N3O5/c1-11-24-16-5-4-13(21)7-15(16)20(27)25(11)23-9-12-6-14(22)8-17(28-2)19(12)30-10-18(26)29-3/h4-9H,10H2,1-3H3
InChIKeyWIRVOKWSUPCQDB-UHFFFAOYSA-N
MW539.18 g/mol
LogP3.67
Rot. Bonds6

About methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate

methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (PubChem CID 126293695) has the molecular formula C20H17Br2N3O5 and a molecular weight of 539.18 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
PubChem CID126293695
Molecular FormulaC20H17Br2N3O5
Molecular Weight539.18 g/mol
Exact Mass536.95
IUPAC Namemethyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC
InChIInChI=1S/C20H17Br2N3O5/c1-11-24-16-5-4-13(21)7-15(16)20(27)25(11)23-9-12-6-14(22)8-17(28-2)19(12)30-10-18(26)29-3/h4-9H,10H2,1-3H3
InChIKeyWIRVOKWSUPCQDB-UHFFFAOYSA-N
XLogP3.67
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.18
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126303740
methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126286949
6-bromo-3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285741
methyl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 126331230
2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126287118
ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218
methyl 2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312616
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302106
methyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126338391
methyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
CID 126287681
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286107
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetic acid
CID 126291315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate (CID 126293695) is methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC.
What is the InChIKey of methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
The InChIKey is WIRVOKWSUPCQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3O5/c1-11-24-16-5-4-13(21)7-15(16)20(27)25(11)23-9-12-6-14(22)8-17(28-2)19(12)30-10-18(26)29-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate?
methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate has a molecular weight of 539.18 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126293695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).