4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid

C18H21N3O5 — CID 4887883

IUPAC4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
SMILESCCCCn1c(O)c(/C(CC)=N/c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-3-5-10-21-16(23)14(15(22)20-18(21)26)13(4-2)19-12-8-6-11(7-9-12)17(24)25/h6-9,23H,3-5,10H2,1-2H3,(H,24,25)(H,20,22,26)/b19-13+
InChIKeySKUDKGYADUXUJZ-CPNJWEJPSA-N
MW359.38 g/mol
LogP2.27
Rot. Bonds7

About 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid

4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid (PubChem CID 4887883) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
PubChem CID4887883
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
SMILESCCCCn1c(O)c(/C(CC)=N/c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-3-5-10-21-16(23)14(15(22)20-18(21)26)13(4-2)19-12-8-6-11(7-9-12)17(24)25/h6-9,23H,3-5,10H2,1-2H3,(H,24,25)(H,20,22,26)/b19-13+
InChIKeySKUDKGYADUXUJZ-CPNJWEJPSA-N
XLogP2.27
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.27
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

1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3816435
4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid
CID 3254976
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3251903
1-butyl-5-(C-ethyl-N-piperidin-1-ylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3749603
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3709684
1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3759292
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458
N-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]pentanamide
CID 3540557
1-butyl-5-[3-(4-chlorophenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
CID 4892005
5-[C-ethyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3726792
N-butyl-6-hydroxy-2,4-dioxo-1-propylpyrimidine-5-carboxamide
CID 66522821
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid?
The IUPAC name of 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid (CID 4887883) is 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid.
What is the SMILES notation for 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid?
The canonical SMILES for 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid is CCCCn1c(O)c(/C(CC)=N/c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid?
The InChIKey is SKUDKGYADUXUJZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-5-10-21-16(23)14(15(22)20-18(21)26)13(4-2)19-12-8-6-11(7-9-12)17(24)25/h6-9,23H,3-5,10H2,1-2H3,(H,24,25)(H,20,22,26)/b19-13+.
What are the key properties of 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid?
4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid is sourced from PubChem (CID 4887883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).