3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione

C18H22N4O4S — CID 22001646

IUPAC3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CC)c(=O)c2c1ncn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N4O4S/c1-4-6-11-21-16-15(17(23)20(5-2)18(21)24)22(12-19-16)27(25,26)14-9-7-13(3)8-10-14/h7-10,12H,4-6,11H2,1-3H3
InChIKeyYAASAEFYNOIENJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.73
Rot. Bonds6

About 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione

3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione (PubChem CID 22001646) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione
PubChem CID22001646
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)n(CC)c(=O)c2c1ncn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N4O4S/c1-4-6-11-21-16-15(17(23)20(5-2)18(21)24)22(12-19-16)27(25,26)14-9-7-13(3)8-10-14/h7-10,12H,4-6,11H2,1-3H3
InChIKeyYAASAEFYNOIENJ-UHFFFAOYSA-N
XLogP1.73
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
CID 46158911
1-(3-aminopropyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466611
5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one
CID 139659155
1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466610
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 19071387
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
CID 55572717

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione?
The IUPAC name of 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione (CID 22001646) is 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione is CCCCn1c(=O)n(CC)c(=O)c2c1ncn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione?
The InChIKey is YAASAEFYNOIENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-6-11-21-16-15(17(23)20(5-2)18(21)24)22(12-19-16)27(25,26)14-9-7-13(3)8-10-14/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione?
3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione has a molecular weight of 390.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione is sourced from PubChem (CID 22001646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).