methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate

C18H13BrClN3O5 — CID 4567657

IUPACmethyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br
InChIInChI=1S/C18H13BrClN3O5/c1-27-15(24)9-28-16-12(19)6-10(7-13(16)20)8-21-23-17(25)11-4-2-3-5-14(11)22-18(23)26/h2-8H,9H2,1H3,(H,22,26)
InChIKeyLWHCVONXRIFFST-UHFFFAOYSA-N
MW466.68 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate

methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 4567657) has the molecular formula C18H13BrClN3O5 and a molecular weight of 466.68 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID4567657
Molecular FormulaC18H13BrClN3O5
Molecular Weight466.68 g/mol
Exact Mass464.97
IUPAC Namemethyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br
InChIInChI=1S/C18H13BrClN3O5/c1-27-15(24)9-28-16-12(19)6-10(7-13(16)20)8-21-23-17(25)11-4-2-3-5-14(11)22-18(23)26/h2-8H,9H2,1H3,(H,22,26)
InChIKeyLWHCVONXRIFFST-UHFFFAOYSA-N
XLogP2.54
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126349986
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 4224449
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
CID 3932143
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353
methyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 4567657) is methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is LWHCVONXRIFFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O5/c1-27-15(24)9-28-16-12(19)6-10(7-13(16)20)8-21-23-17(25)11-4-2-3-5-14(11)22-18(23)26/h2-8H,9H2,1H3,(H,22,26).
What are the key properties of methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 466.68 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 4567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).