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

C20H16BrN3O5 — CID 137075405

IUPAC3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cccc(C(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H16BrN3O5/c1-2-11-8-13(21)6-7-16(11)24-18(26)15(17(25)23-20(24)29)10-22-14-5-3-4-12(9-14)19(27)28/h3-10,26H,2H2,1H3,(H,27,28)(H,23,25,29)/b22-10+
InChIKeyBFZDCUNVKOSBKO-LSHDLFTRSA-N
MW458.27 g/mol
LogP3.01
Rot. Bonds5

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

3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid (PubChem CID 137075405) has the molecular formula C20H16BrN3O5 and a molecular weight of 458.27 g/mol. Its IUPAC name is 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
PubChem CID137075405
Molecular FormulaC20H16BrN3O5
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC Name3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cccc(C(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H16BrN3O5/c1-2-11-8-13(21)6-7-16(11)24-18(26)15(17(25)23-20(24)29)10-22-14-5-3-4-12(9-14)19(27)28/h3-10,26H,2H2,1H3,(H,27,28)(H,23,25,29)/b22-10+
InChIKeyBFZDCUNVKOSBKO-LSHDLFTRSA-N
XLogP3.01
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.01
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]-4-methylbenzoic acid
CID 137074723
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)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137074733
1-(4-bromo-2-ethylphenyl)-5-[(5-chloro-2-hydroxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073331
5-[(3-acetylphenyl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 877693
1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137070604
methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135784323
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073632
4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
CID 137073754
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid?
The IUPAC name of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid (CID 137075405) is 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid?
The canonical SMILES for 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid is CCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cccc(C(=O)O)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid?
The InChIKey is BFZDCUNVKOSBKO-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H16BrN3O5/c1-2-11-8-13(21)6-7-16(11)24-18(26)15(17(25)23-20(24)29)10-22-14-5-3-4-12(9-14)19(27)28/h3-10,26H,2H2,1H3,(H,27,28)(H,23,25,29)/b22-10+.
What are the key properties of 3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid?
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid has a molecular weight of 458.27 g/mol, XLogP of 3.01, 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]benzoic acid is sourced from PubChem (CID 137075405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).