5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione

C18H23N3O5S — CID 10668286

IUPAC5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione
SMILESCCc1cn([C@H]2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N3O5S/c1-3-13-9-20(18(24)19-17(13)23)14-8-15(11-22)21(10-14)27(25,26)16-6-4-12(2)5-7-16/h4-7,9,14-15,22H,3,8,10-11H2,1-2H3,(H,19,23,24)/t14-,15-/m0/s1
InChIKeyYSFCTACGDAUWQX-GJZGRUSLSA-N
MW393.47 g/mol
LogP0.40
Rot. Bonds5

About 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione

5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione (PubChem CID 10668286) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione
PubChem CID10668286
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione
SMILESCCc1cn([C@H]2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N3O5S/c1-3-13-9-20(18(24)19-17(13)23)14-8-15(11-22)21(10-14)27(25,26)16-6-4-12(2)5-7-16/h4-7,9,14-15,22H,3,8,10-11H2,1-2H3,(H,19,23,24)/t14-,15-/m0/s1
InChIKeyYSFCTACGDAUWQX-GJZGRUSLSA-N
XLogP0.40
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
CID 10651650
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
5-ethyl-1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]pyrimidine-2,4-dione
CID 10468342
5-ethyl-1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 67480837
2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
CID 24787188
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
[(1R,4S)-5-[(carboxyamino)methyl]-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methylcarbamic acid
CID 69083880

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione (CID 10668286) is 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione is CCc1cn([C@H]2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione?
The InChIKey is YSFCTACGDAUWQX-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-13-9-20(18(24)19-17(13)23)14-8-15(11-22)21(10-14)27(25,26)16-6-4-12(2)5-7-16/h4-7,9,14-15,22H,3,8,10-11H2,1-2H3,(H,19,23,24)/t14-,15-/m0/s1.
What are the key properties of 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione?
5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione has a molecular weight of 393.47 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10668286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).