1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C21H20ClN3O3 — CID 3812265

IUPAC1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\CCc1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20ClN3O3/c1-2-17(23-13-12-14-6-4-3-5-7-14)18-19(26)24-21(28)25(20(18)27)16-10-8-15(22)9-11-16/h3-11,27H,2,12-13H2,1H3,(H,24,26,28)/b23-17+
InChIKeyXXAQOTRMBDGXSF-HAVVHWLPSA-N
MW397.86 g/mol
LogP3.33
Rot. Bonds6

About 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3812265) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3812265
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\CCc1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20ClN3O3/c1-2-17(23-13-12-14-6-4-3-5-7-14)18-19(26)24-21(28)25(20(18)27)16-10-8-15(22)9-11-16/h3-11,27H,2,12-13H2,1H3,(H,24,26,28)/b23-17+
InChIKeyXXAQOTRMBDGXSF-HAVVHWLPSA-N
XLogP3.33
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
1-[(E)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylurea
CID 135822059
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
1-(4-chlorophenyl)-6-hydroxy-5-[C-methyl-N-(1-phenylethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 3729777
N-[(Z)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-2-hydroxybenzamide
CID 137199716
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3512890
3-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-1-ium-3-ylmethyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
CID 4977197
1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 136689624
5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3778494
2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide
CID 135398908
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 559522
2-chloro-N-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzamide
CID 3532673

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3812265) is 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\CCc1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XXAQOTRMBDGXSF-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-17(23-13-12-14-6-4-3-5-7-14)18-19(26)24-21(28)25(20(18)27)16-10-8-15(22)9-11-16/h3-11,27H,2,12-13H2,1H3,(H,24,26,28)/b23-17+.
What are the key properties of 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 397.86 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3812265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).