5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione

C20H24ClN5O4 — CID 3782276

IUPAC5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1CCN(CC/N=C(\C)c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C20H24ClN5O4/c1-13(22-7-8-24-9-11-25(12-10-24)14(2)27)17-18(28)23-20(30)26(19(17)29)16-5-3-15(21)4-6-16/h3-6,29H,7-12H2,1-2H3,(H,23,28,30)/b22-13+
InChIKeyVOEAOQGQYAWVPC-LPYMAVHISA-N
MW433.90 g/mol
LogP0.86
Rot. Bonds5

About 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3782276) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3782276
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Name5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1CCN(CC/N=C(\C)c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C20H24ClN5O4/c1-13(22-7-8-24-9-11-25(12-10-24)14(2)27)17-18(28)23-20(30)26(19(17)29)16-5-3-15(21)4-6-16/h3-6,29H,7-12H2,1-2H3,(H,23,28,30)/b22-13+
InChIKeyVOEAOQGQYAWVPC-LPYMAVHISA-N
XLogP0.86
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 50.86
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-ethylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3778494
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]pyrimidine-2,4-dione
CID 135398901
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
4-[2-[1-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]ethyl]-N-methylpiperazine-1-carbothioamide
CID 3823420
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3769455
1-(4-chlorophenyl)-5-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812265
1-cyclohexyl-6-hydroxy-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 4594904
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1491921
6-hydroxy-1-(4-methoxyphenyl)-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]pyrimidine-2,4-dione
CID 135822372
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 933886

Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 3782276) is 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is CC(=O)N1CCN(CC/N=C(\C)c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VOEAOQGQYAWVPC-LPYMAVHISA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-13(22-7-8-24-9-11-25(12-10-24)14(2)27)17-18(28)23-20(30)26(19(17)29)16-5-3-15(21)4-6-16/h3-6,29H,7-12H2,1-2H3,(H,23,28,30)/b22-13+.
What are the key properties of 5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 433.90 g/mol, XLogP of 0.86, 5 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-methylcarbonimidoyl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3782276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).