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

C19H13BrClN3O5 — CID 137075011

IUPAC5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc(Cl)c(C(=O)O)c3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C19H13BrClN3O5/c1-9-6-11(3-4-14(9)20)24-17(26)13(16(25)23-19(24)29)8-22-10-2-5-15(21)12(7-10)18(27)28/h2-8,26H,1H3,(H,27,28)(H,23,25,29)/b22-8+
InChIKeyIOBKQQNWXFJMLX-GZIVZEMBSA-N
MW478.69 g/mol
LogP3.40
Rot. Bonds4

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

5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid (PubChem CID 137075011) has the molecular formula C19H13BrClN3O5 and a molecular weight of 478.69 g/mol. Its IUPAC name is 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
PubChem CID137075011
Molecular FormulaC19H13BrClN3O5
Molecular Weight478.69 g/mol
Exact Mass476.97
IUPAC Name5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc(Cl)c(C(=O)O)c3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C19H13BrClN3O5/c1-9-6-11(3-4-14(9)20)24-17(26)13(16(25)23-19(24)29)8-22-10-2-5-15(21)12(7-10)18(27)28/h2-8,26H,1H3,(H,27,28)(H,23,25,29)/b22-8+
InChIKeyIOBKQQNWXFJMLX-GZIVZEMBSA-N
XLogP3.40
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic 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-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628478
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070493
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
CID 137073754
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
ethyl 2-chloro-5-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 4996794
[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate
CID 4672410
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
5-[(4-chloro-3-methoxyphenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070433
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid (CID 137075011) is 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid is Cc1cc(-n2c(O)c(/C=N/c3ccc(Cl)c(C(=O)O)c3)c(=O)[nH]c2=O)ccc1Br.
What is the InChIKey of 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid?
The InChIKey is IOBKQQNWXFJMLX-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H13BrClN3O5/c1-9-6-11(3-4-14(9)20)24-17(26)13(16(25)23-19(24)29)8-22-10-2-5-15(21)12(7-10)18(27)28/h2-8,26H,1H3,(H,27,28)(H,23,25,29)/b22-8+.
What are the key properties of 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid?
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid has a molecular weight of 478.69 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid is sourced from PubChem (CID 137075011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).