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

C10H11F3N4O2 — CID 20562612

IUPAC7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
SMILESCCn1c(C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H11F3N4O2/c1-4-17-5-6(14-8(17)10(11,12)13)15(2)9(19)16(3)7(5)18/h4H2,1-3H3
InChIKeyLZHVIVCXYBYZRN-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.47
Rot. Bonds1

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

7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione (PubChem CID 20562612) has the molecular formula C10H11F3N4O2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
PubChem CID20562612
Molecular FormulaC10H11F3N4O2
Molecular Weight276.22 g/mol
Exact Mass276.08
IUPAC Name7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
SMILESCCn1c(C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H11F3N4O2/c1-4-17-5-6(14-8(17)10(11,12)13)15(2)9(19)16(3)7(5)18/h4H2,1-3H3
InChIKeyLZHVIVCXYBYZRN-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-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
CID 82465845
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 86292478
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione
CID 135319068
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
CID 610046
8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
CID 20562658
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
CID 3620443
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
CID 162654602

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione (CID 20562612) is 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione is CCn1c(C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
The InChIKey is LZHVIVCXYBYZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2/c1-4-17-5-6(14-8(17)10(11,12)13)15(2)9(19)16(3)7(5)18/h4H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione?
7-ethyl-1,3-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 7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione is sourced from PubChem (CID 20562612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).