ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

C21H27N5O7S — CID 2458963

IUPACethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1
InChIInChI=1S/C21H27N5O7S/c1-4-33-20(29)14-5-7-15(8-6-14)34(31,32)26-11-9-25(10-12-26)13-16(27)17-18(22)23(2)21(30)24(3)19(17)28/h5-8H,4,9-13,22H2,1-3H3
InChIKeyCQSGZIUVDDJYSS-UHFFFAOYSA-N
MW493.54 g/mol
LogP-0.97
Rot. Bonds7

About ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 2458963) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID2458963
Molecular FormulaC21H27N5O7S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Nameethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1
InChIInChI=1S/C21H27N5O7S/c1-4-33-20(29)14-5-7-15(8-6-14)34(31,32)26-11-9-25(10-12-26)13-16(27)17-18(22)23(2)21(30)24(3)19(17)28/h5-8H,4,9-13,22H2,1-3H3
InChIKeyCQSGZIUVDDJYSS-UHFFFAOYSA-N
XLogP-0.97
TPSA154.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3289990
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)amino]benzoate
CID 16654015
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2361430
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 42913706
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2998224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (CID 2458963) is ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is CQSGZIUVDDJYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c1-4-33-20(29)14-5-7-15(8-6-14)34(31,32)26-11-9-25(10-12-26)13-16(27)17-18(22)23(2)21(30)24(3)19(17)28/h5-8H,4,9-13,22H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 493.54 g/mol, XLogP of -0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2458963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).