3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione

C20H21F3N6O3 — CID 31482926

IUPAC3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)c(=O)n2C
InChIInChI=1S/C20H21F3N6O3/c1-25-12-24-17-16(25)18(31)29(19(32)26(17)2)11-15(30)28-8-6-27(7-9-28)14-5-3-4-13(10-14)20(21,22)23/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyDFXWTXMVLQCQMY-UHFFFAOYSA-N
MW450.42 g/mol
LogP0.80
Rot. Bonds3

About 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione

3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione (PubChem CID 31482926) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
PubChem CID31482926
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)c(=O)n2C
InChIInChI=1S/C20H21F3N6O3/c1-25-12-24-17-16(25)18(31)29(19(32)26(17)2)11-15(30)28-8-6-27(7-9-28)14-5-3-4-13(10-14)20(21,22)23/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyDFXWTXMVLQCQMY-UHFFFAOYSA-N
XLogP0.80
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 15571894
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 26797055
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55330868
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314
3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-one
CID 46276340
3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 155552199
3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
CID 38295649
2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
CID 121052702
ethyl 1-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1451207
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
CID 50784546

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione (CID 31482926) is 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is DFXWTXMVLQCQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-25-12-24-17-16(25)18(31)29(19(32)26(17)2)11-15(30)28-8-6-27(7-9-28)14-5-3-4-13(10-14)20(21,22)23/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione?
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 450.42 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 31482926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).