1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane

C11H17F3N4O2 — CID 145188757

IUPAC1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane
SMILESCC.Cn1c2c(c(=O)n(C)c1=O)N(CC(F)(F)F)CN2
InChIInChI=1S/C9H11F3N4O2.C2H6/c1-14-6-5(7(17)15(2)8(14)18)16(4-13-6)3-9(10,11)12;1-2/h13H,3-4H2,1-2H3;1-2H3
InChIKeyKMMDLOLJPXOXBR-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.86
Rot. Bonds1

About 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane

1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane (PubChem CID 145188757) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane.

Molecular Properties

Compound Name1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane
PubChem CID145188757
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane
SMILESCC.Cn1c2c(c(=O)n(C)c1=O)N(CC(F)(F)F)CN2
InChIInChI=1S/C9H11F3N4O2.C2H6/c1-14-6-5(7(17)15(2)8(14)18)16(4-13-6)3-9(10,11)12;1-2/h13H,3-4H2,1-2H3;1-2H3
InChIKeyKMMDLOLJPXOXBR-UHFFFAOYSA-N
XLogP0.86
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)-N-(1-phenylpropyl)acetamide
CID 129289957
1-methyl-3-(2,2,2-trifluoroethyl)imidazolidin-4-one
CID 130742010
3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
CID 145057940
1-(2,2,2-trifluoroethyl)azetidin-2-one
CID 67080567
1,3-dimethyl-6-(2-piperidin-1-ylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20866981
1,3-dimethyl-7-[2-[[4-[(Z)-1-(pyrrolidin-1-ylmethylamino)-2-sulfanylethenyl]-1,3-thiazol-2-yl]amino]ethyl]-8,9-dihydropurine-2,6-dione
CID 129289738
4-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazolidine-3,5-dione
CID 134181696
6-(4-aminobutyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione;hydrochloride
CID 2826363
1-methyl-3-(2,2,2-trifluoroethyl)imidazol-2-one
CID 115773713
1-(2,2,2-trifluoroethyl)azetidine-2,3-dione
CID 22403778
6-(3-ethoxypropyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 20866984
3-methyl-1-(2,2,2-trifluoroethyl)imidazolidin-4-one
CID 126989037

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane?
The IUPAC name of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane (CID 145188757) is 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane.
What is the SMILES notation for 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane?
The canonical SMILES for 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane is CC.Cn1c2c(c(=O)n(C)c1=O)N(CC(F)(F)F)CN2.
What is the InChIKey of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane?
The InChIKey is KMMDLOLJPXOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2.C2H6/c1-14-6-5(7(17)15(2)8(14)18)16(4-13-6)3-9(10,11)12;1-2/h13H,3-4H2,1-2H3;1-2H3.
What are the key properties of 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane?
1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane has a molecular weight of 294.28 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2,2,2-trifluoroethyl)-8,9-dihydropurine-2,6-dione;ethane is sourced from PubChem (CID 145188757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).