[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C22H28N4O7S — CID 2478452

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1C
InChIInChI=1S/C22H28N4O7S/c1-13-5-6-16(11-14(13)2)34(31,32)26-9-7-15(8-10-26)21(29)33-12-17(27)18-19(23)24(3)22(30)25(4)20(18)28/h5-6,11,15H,7-10,12,23H2,1-4H3
InChIKeyPILLCDAHESGIQI-UHFFFAOYSA-N
MW492.55 g/mol
LogP0.11
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2478452) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2478452
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1C
InChIInChI=1S/C22H28N4O7S/c1-13-5-6-16(11-14(13)2)34(31,32)26-9-7-15(8-10-26)21(29)33-12-17(27)18-19(23)24(3)22(30)25(4)20(18)28/h5-6,11,15H,7-10,12,23H2,1-4H3
InChIKeyPILLCDAHESGIQI-UHFFFAOYSA-N
XLogP0.11
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3289990
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 46791211
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2484340
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 71953380
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42974439
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3635586
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55320815
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24819668
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 2478452) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1C.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PILLCDAHESGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-13-5-6-16(11-14(13)2)34(31,32)26-9-7-15(8-10-26)21(29)33-12-17(27)18-19(23)24(3)22(30)25(4)20(18)28/h5-6,11,15H,7-10,12,23H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2478452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).