4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid

C20H16BrN3O6 — CID 137073754

IUPAC4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
SMILESCc1c(Br)ccc(-n2c(O)c(/C=N/c3ccc(C(=O)O)c(O)c3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C20H16BrN3O6/c1-9-10(2)15(6-5-14(9)21)24-18(27)13(17(26)23-20(24)30)8-22-11-3-4-12(19(28)29)16(25)7-11/h3-8,25,27H,1-2H3,(H,28,29)(H,23,26,30)/b22-8+
InChIKeyVOHYKIYZTXKNNX-GZIVZEMBSA-N
MW474.27 g/mol
LogP2.77
Rot. Bonds4

About 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid

4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid (PubChem CID 137073754) has the molecular formula C20H16BrN3O6 and a molecular weight of 474.27 g/mol. Its IUPAC name is 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
PubChem CID137073754
Molecular FormulaC20H16BrN3O6
Molecular Weight474.27 g/mol
Exact Mass473.02
IUPAC Name4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
SMILESCc1c(Br)ccc(-n2c(O)c(/C=N/c3ccc(C(=O)O)c(O)c3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C20H16BrN3O6/c1-9-10(2)15(6-5-14(9)21)24-18(27)13(17(26)23-20(24)30)8-22-11-3-4-12(19(28)29)16(25)7-11/h3-8,25,27H,1-2H3,(H,28,29)(H,23,26,30)/b22-8+
InChIKeyVOHYKIYZTXKNNX-GZIVZEMBSA-N
XLogP2.77
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid 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

1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074171
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070493
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
CID 137075405
1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 137074960
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid (CID 137073754) is 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid is Cc1c(Br)ccc(-n2c(O)c(/C=N/c3ccc(C(=O)O)c(O)c3)c(=O)[nH]c2=O)c1C.
What is the InChIKey of 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid?
The InChIKey is VOHYKIYZTXKNNX-GZIVZEMBSA-N. The full InChI is InChI=1S/C20H16BrN3O6/c1-9-10(2)15(6-5-14(9)21)24-18(27)13(17(26)23-20(24)30)8-22-11-3-4-12(19(28)29)16(25)7-11/h3-8,25,27H,1-2H3,(H,28,29)(H,23,26,30)/b22-8+.
What are the key properties of 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid?
4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid has a molecular weight of 474.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 137073754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).