3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione

C8H7F3N4O2 — CID 112569071

IUPAC3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CC(F)(F)F)nc21
InChIInChI=1S/C8H7F3N4O2/c1-15-5-4(6(16)14-7(15)17)12-3(13-5)2-8(9,10)11/h2H2,1H3,(H,12,13)(H,14,16,17)
InChIKeyVBIWASQJMUGJSD-UHFFFAOYSA-N
MW248.16 g/mol
LogP0.05
Rot. Bonds1

About 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione

3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione (PubChem CID 112569071) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
PubChem CID112569071
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CC(F)(F)F)nc21
InChIInChI=1S/C8H7F3N4O2/c1-15-5-4(6(16)14-7(15)17)12-3(13-5)2-8(9,10)11/h2H2,1H3,(H,12,13)(H,14,16,17)
InChIKeyVBIWASQJMUGJSD-UHFFFAOYSA-N
XLogP0.05
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione with MolForge

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Related Compounds

8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 115925795
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
CID 129269697
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
CID 170820689
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione (CID 112569071) is 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(CC(F)(F)F)nc21.
What is the InChIKey of 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
The InChIKey is VBIWASQJMUGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c1-15-5-4(6(16)14-7(15)17)12-3(13-5)2-8(9,10)11/h2H2,1H3,(H,12,13)(H,14,16,17).
What are the key properties of 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione?
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione has a molecular weight of 248.16 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 112569071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).