1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione

C16H15F3N4O3 — CID 46232854

IUPAC1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H15F3N4O3/c1-21-11-12(22(2)15(25)23(3)13(11)24)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyMJKQEGLZEOPZNY-UHFFFAOYSA-N
MW368.32 g/mol
LogP1.57
Rot. Bonds3

About 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione

1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione (PubChem CID 46232854) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione
PubChem CID46232854
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H15F3N4O3/c1-21-11-12(22(2)15(25)23(3)13(11)24)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyMJKQEGLZEOPZNY-UHFFFAOYSA-N
XLogP1.57
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione (CID 46232854) is 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(OCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione?
The InChIKey is MJKQEGLZEOPZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-21-11-12(22(2)15(25)23(3)13(11)24)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione?
1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione has a molecular weight of 368.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[[3-(trifluoromethyl)phenyl]methoxy]purine-2,6-dione is sourced from PubChem (CID 46232854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).