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

C17H11Br2N3O4 — CID 3932143

IUPAC[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br
InChIInChI=1S/C17H11Br2N3O4/c1-9(23)26-15-12(18)6-10(7-13(15)19)8-20-22-16(24)11-4-2-3-5-14(11)21-17(22)25/h2-8H,1H3,(H,21,25)
InChIKeyCLNGDYBRUIMCGX-UHFFFAOYSA-N
MW481.10 g/mol
LogP3.02
Rot. Bonds3

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

[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate (PubChem CID 3932143) has the molecular formula C17H11Br2N3O4 and a molecular weight of 481.10 g/mol. Its IUPAC name is [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
PubChem CID3932143
Molecular FormulaC17H11Br2N3O4
Molecular Weight481.10 g/mol
Exact Mass478.91
IUPAC Name[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br
InChIInChI=1S/C17H11Br2N3O4/c1-9(23)26-15-12(18)6-10(7-13(15)19)8-20-22-16(24)11-4-2-3-5-14(11)21-17(22)25/h2-8H,1H3,(H,21,25)
InChIKeyCLNGDYBRUIMCGX-UHFFFAOYSA-N
XLogP3.02
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.10
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126349986
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126362378
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 4224449
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate (CID 3932143) is [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate?
The InChIKey is CLNGDYBRUIMCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2N3O4/c1-9(23)26-15-12(18)6-10(7-13(15)19)8-20-22-16(24)11-4-2-3-5-14(11)21-17(22)25/h2-8H,1H3,(H,21,25).
What are the key properties of [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate?
[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate has a molecular weight of 481.10 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 3932143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).