1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione

C19H19F3N4O2 — CID 6448933

IUPAC1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(CC)c1=O
InChIInChI=1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+
InChIKeyNUIFAKZQWNPAII-MDZDMXLPSA-N
MW392.38 g/mol
LogP3.13
Rot. Bonds4

About 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione

1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione (PubChem CID 6448933) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione
PubChem CID6448933
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(CC)c1=O
InChIInChI=1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+
InChIKeyNUIFAKZQWNPAII-MDZDMXLPSA-N
XLogP3.13
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1,3-Diethyl-8-phenylxanthine
CID 1328
8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-(2-Hydroxyethyl)-3-methyl-8-{(2E)-2-[(2E)-1-methyl-3-phenyl-2-propenylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione
CID 6181239
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione (CID 6448933) is 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione?
The InChIKey is NUIFAKZQWNPAII-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+.
What are the key properties of 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione?
1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione has a molecular weight of 392.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione is sourced from PubChem (CID 6448933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).