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

C21H18BrN3O5 — CID 137074723

IUPAC3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc(C(=O)O)ccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H18BrN3O5/c1-3-12-8-14(22)6-7-17(12)25-19(27)15(18(26)24-21(25)30)10-23-16-9-13(20(28)29)5-4-11(16)2/h4-10,27H,3H2,1-2H3,(H,28,29)(H,24,26,30)/b23-10+
InChIKeyPLLYEBSUCYHWLA-AUEPDCJTSA-N
MW472.30 g/mol
LogP3.31
Rot. Bonds5

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

3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid (PubChem CID 137074723) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid
PubChem CID137074723
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc(C(=O)O)ccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H18BrN3O5/c1-3-12-8-14(22)6-7-17(12)25-19(27)15(18(26)24-21(25)30)10-23-16-9-13(20(28)29)5-4-11(16)2/h4-10,27H,3H2,1-2H3,(H,28,29)(H,24,26,30)/b23-10+
InChIKeyPLLYEBSUCYHWLA-AUEPDCJTSA-N
XLogP3.31
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
CID 137075405
1-(4-bromo-2-ethylphenyl)-5-[(5-chloro-2-hydroxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073331
1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137070604
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 137074559
1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073632
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137074733
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075386
4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
CID 137073754
3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid
CID 135589265

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid (CID 137074723) is 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid is CCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc(C(=O)O)ccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid?
The InChIKey is PLLYEBSUCYHWLA-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-3-12-8-14(22)6-7-17(12)25-19(27)15(18(26)24-21(25)30)10-23-16-9-13(20(28)29)5-4-11(16)2/h4-10,27H,3H2,1-2H3,(H,28,29)(H,24,26,30)/b23-10+.
What are the key properties of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid?
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid has a molecular weight of 472.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 137074723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).