5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C21H27N5O4 — CID 3778494

IUPAC5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCC/C(=N\CCN1CCN(C(C)=O)CC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O4/c1-3-17(22-9-10-24-11-13-25(14-12-24)15(2)27)18-19(28)23-21(30)26(20(18)29)16-7-5-4-6-8-16/h4-8,29H,3,9-14H2,1-2H3,(H,23,28,30)/b22-17+
InChIKeyVEUHPCOZBHIPBS-OQKWZONESA-N
MW413.48 g/mol
LogP0.59
Rot. Bonds6

About 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 3778494) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID3778494
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCC/C(=N\CCN1CCN(C(C)=O)CC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O4/c1-3-17(22-9-10-24-11-13-25(14-12-24)15(2)27)18-19(28)23-21(30)26(20(18)29)16-7-5-4-6-8-16/h4-8,29H,3,9-14H2,1-2H3,(H,23,28,30)/b22-17+
InChIKeyVEUHPCOZBHIPBS-OQKWZONESA-N
XLogP0.59
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 3782276
1-benzyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812444
1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812265
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3512890
2-chloro-N-[(E)-1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]benzamide
CID 135398908
5-[(E)-C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 135606705
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3345557
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 559522
5-[C-ethyl-N-(2-fluorophenyl)carbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3623610
1-benzyl-6-hydroxy-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 1400115
5-[N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3733132

Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 3778494) is 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is CC/C(=N\CCN1CCN(C(C)=O)CC1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is VEUHPCOZBHIPBS-OQKWZONESA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-17(22-9-10-24-11-13-25(14-12-24)15(2)27)18-19(28)23-21(30)26(20(18)29)16-7-5-4-6-8-16/h4-8,29H,3,9-14H2,1-2H3,(H,23,28,30)/b22-17+.
What are the key properties of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 413.48 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 3778494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).