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

C19H16BrN3O5 — CID 3475424

IUPACethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H16BrN3O5/c1-2-27-17(24)11-28-16-8-7-13(20)9-12(16)10-21-23-18(25)14-5-3-4-6-15(14)22-19(23)26/h3-10H,2,11H2,1H3,(H,22,26)
InChIKeyDPVLUZNOFZXWQC-UHFFFAOYSA-N
MW446.26 g/mol
LogP2.28
Rot. Bonds6

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

ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 3475424) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID3475424
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Nameethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H16BrN3O5/c1-2-27-17(24)11-28-16-8-7-13(20)9-12(16)10-21-23-18(25)14-5-3-4-6-15(14)22-19(23)26/h3-10H,2,11H2,1H3,(H,22,26)
InChIKeyDPVLUZNOFZXWQC-UHFFFAOYSA-N
XLogP2.28
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
ethyl 2-[5-(dimethylamino)-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3556532
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
methyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 5155452
ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126358175
2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 4026684
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355
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 ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 3475424) is ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is DPVLUZNOFZXWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c1-2-27-17(24)11-28-16-8-7-13(20)9-12(16)10-21-23-18(25)14-5-3-4-6-15(14)22-19(23)26/h3-10H,2,11H2,1H3,(H,22,26).
What are the key properties of ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 446.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 3475424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).