1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione

C10H11F3N4O2 — CID 86292478

IUPAC1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C(F)(F)F)n2C)n(C)c1=O
InChIInChI=1S/C10H11F3N4O2/c1-4-17-7(18)5-6(16(3)9(17)19)14-8(15(5)2)10(11,12)13/h4H2,1-3H3
InChIKeyORZYOAJCYYORLD-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.47
Rot. Bonds1

About 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione

1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione (PubChem CID 86292478) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
PubChem CID86292478
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C(F)(F)F)n2C)n(C)c1=O
InChIInChI=1S/C10H11F3N4O2/c1-4-17-7(18)5-6(16(3)9(17)19)14-8(15(5)2)10(11,12)13/h4H2,1-3H3
InChIKeyORZYOAJCYYORLD-UHFFFAOYSA-N
XLogP0.47
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
CID 82465845
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466472
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
1-(2-amino-2-methylpropyl)-7,8-diethyl-3-methylpurine-2,6-dione
CID 82466482
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione (CID 86292478) is 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(C(F)(F)F)n2C)n(C)c1=O.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
The InChIKey is ORZYOAJCYYORLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-4-17-7(18)5-6(16(3)9(17)19)14-8(15(5)2)10(11,12)13/h4H2,1-3H3.
What are the key properties of 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione has a molecular weight of 276.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione is sourced from PubChem (CID 86292478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).