1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione

C11H13F3N4O2 — CID 143088382

IUPAC1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CCCC(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c1-6-15-7-8(16-6)18(5-3-4-11(12,13)14)10(20)17(2)9(7)19/h3-5H2,1-2H3,(H,15,16)
InChIKeyOXPXJMLZVFOSIM-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.07
Rot. Bonds3

About 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione

1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione (PubChem CID 143088382) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
PubChem CID143088382
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CCCC(F)(F)F
InChIInChI=1S/C11H13F3N4O2/c1-6-15-7-8(16-6)18(5-3-4-11(12,13)14)10(20)17(2)9(7)19/h3-5H2,1-2H3,(H,15,16)
InChIKeyOXPXJMLZVFOSIM-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
8-(ethylamino)-3-(2-methoxyethyl)-1-methyl-7H-purine-2,6-dione
CID 82465014
3-(2-methoxyethyl)-1-methyl-8-(methylamino)-7H-purine-2,6-dione
CID 82465013
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
sodium;hydride;8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 173252917
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 11197685
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione
CID 143405150

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
The IUPAC name of 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione (CID 143088382) is 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CCCC(F)(F)F.
What is the InChIKey of 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
The InChIKey is OXPXJMLZVFOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-6-15-7-8(16-6)18(5-3-4-11(12,13)14)10(20)17(2)9(7)19/h3-5H2,1-2H3,(H,15,16).
What are the key properties of 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione has a molecular weight of 290.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione is sourced from PubChem (CID 143088382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).