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

C20H19N3O7 — CID 4224449

IUPACmethyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
SMILESCOC(=O)COc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC
InChIInChI=1S/C20H19N3O7/c1-27-15-8-12(9-16(28-2)18(15)30-11-17(24)29-3)10-21-23-19(25)13-6-4-5-7-14(13)22-20(23)26/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyZGPDJTWMDFLGRW-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.14
Rot. Bonds7

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

methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate (PubChem CID 4224449) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
PubChem CID4224449
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Namemethyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
SMILESCOC(=O)COc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC
InChIInChI=1S/C20H19N3O7/c1-27-15-8-12(9-16(28-2)18(15)30-11-17(24)29-3)10-21-23-19(25)13-6-4-5-7-14(13)22-20(23)26/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyZGPDJTWMDFLGRW-UHFFFAOYSA-N
XLogP1.14
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4285543
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 4309659
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135607179
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-fluorophenyl)acetamide
CID 126359804
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4593191
3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126351723
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate (CID 4224449) is methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate is COC(=O)COc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate?
The InChIKey is ZGPDJTWMDFLGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-27-15-8-12(9-16(28-2)18(15)30-11-17(24)29-3)10-21-23-19(25)13-6-4-5-7-14(13)22-20(23)26/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate?
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate has a molecular weight of 413.39 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate is sourced from PubChem (CID 4224449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).