4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid

C19H22N4O6 — CID 3841137

IUPAC4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid
SMILESCC/C(=N\c1ccccc1NC(=O)CCC(=O)O)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H22N4O6/c1-4-11(16-17(27)22(2)19(29)23(3)18(16)28)20-12-7-5-6-8-13(12)21-14(24)9-10-15(25)26/h5-8,27H,4,9-10H2,1-3H3,(H,21,24)(H,25,26)/b20-11+
InChIKeyTYJMMIUFKIOBOB-RGVLZGJSSA-N
MW402.41 g/mol
LogP1.12
Rot. Bonds7

About 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid

4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid (PubChem CID 3841137) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid
PubChem CID3841137
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid
SMILESCC/C(=N\c1ccccc1NC(=O)CCC(=O)O)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H22N4O6/c1-4-11(16-17(27)22(2)19(29)23(3)18(16)28)20-12-7-5-6-8-13(12)21-14(24)9-10-15(25)26/h5-8,27H,4,9-10H2,1-3H3,(H,21,24)(H,25,26)/b20-11+
InChIKeyTYJMMIUFKIOBOB-RGVLZGJSSA-N
XLogP1.12
TPSA142.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]phenyl]acetamide
CID 1399913
2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid
CID 135409494
[2-(2-methylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373686
[2-(2-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3905884
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3950252
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
[2-(2-ethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094097
5-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 3796868
(2-anilino-2-oxoethyl) 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094231
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3280532

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid (CID 3841137) is 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid is CC/C(=N\c1ccccc1NC(=O)CCC(=O)O)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid?
The InChIKey is TYJMMIUFKIOBOB-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-4-11(16-17(27)22(2)19(29)23(3)18(16)28)20-12-7-5-6-8-13(12)21-14(24)9-10-15(25)26/h5-8,27H,4,9-10H2,1-3H3,(H,21,24)(H,25,26)/b20-11+.
What are the key properties of 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid?
4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid has a molecular weight of 402.41 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3841137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).