1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C25H19F3N4O4 — CID 85471858

IUPAC1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O
InChIInChI=1S/C25H19F3N4O4/c1-30-21-20(22(33)31(2)24(30)34)32(14-15-10-11-16-6-3-4-7-17(16)12-15)23(29-21)35-18-8-5-9-19(13-18)36-25(26,27)28/h3-13H,14H2,1-2H3
InChIKeyPGKJZILZVXADGB-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.33
Rot. Bonds5

About 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 85471858) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID85471858
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O
InChIInChI=1S/C25H19F3N4O4/c1-30-21-20(22(33)31(2)24(30)34)32(14-15-10-11-16-6-3-4-7-17(16)12-15)23(29-21)35-18-8-5-9-19(13-18)36-25(26,27)28/h3-13H,14H2,1-2H3
InChIKeyPGKJZILZVXADGB-UHFFFAOYSA-N
XLogP4.33
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 85471858) is 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is PGKJZILZVXADGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-30-21-20(22(33)31(2)24(30)34)32(14-15-10-11-16-6-3-4-7-17(16)12-15)23(29-21)35-18-8-5-9-19(13-18)36-25(26,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 496.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 85471858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).