3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione

C11H13F3N4O2 — CID 11493020

IUPAC3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C11H13F3N4O2/c1-3-4-5-18-7-6(8(19)17(2)10(18)20)15-9(16-7)11(12,13)14/h3-5H2,1-2H3,(H,15,16)
InChIKeyITXMYUUSXFWJPU-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.24
Rot. Bonds3

About 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione

3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione (PubChem CID 11493020) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione
PubChem CID11493020
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C11H13F3N4O2/c1-3-4-5-18-7-6(8(19)17(2)10(18)20)15-9(16-7)11(12,13)14/h3-5H2,1-2H3,(H,15,16)
InChIKeyITXMYUUSXFWJPU-UHFFFAOYSA-N
XLogP1.24
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Theophylline
CID 2153
1-Methylxanthine
CID 80220
Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
3-Methylxanthine
CID 70639
Dpcpx
CID 1329
8-Chlorotheophylline
CID 10661
Bromotheophylline
CID 11808
8-Aminotheophylline
CID 95034
8-Cyclopentyltheophylline
CID 1917
Cipamfylline
CID 71356
Gsk-256073
CID 46215799

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione (CID 11493020) is 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione is CCCCn1c(=O)n(C)c(=O)c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione?
The InChIKey is ITXMYUUSXFWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-3-4-5-18-7-6(8(19)17(2)10(18)20)15-9(16-7)11(12,13)14/h3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione?
3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione has a molecular weight of 290.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 11493020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).