7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione

C23H18F6N4O4 — CID 90402725

IUPAC7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione
SMILESCn1c(=O)n(CCC(F)(F)F)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C23H18F6N4O4/c1-31-18-17(19(34)32(21(31)35)11-10-22(24,25)26)33(13-14-6-3-2-4-7-14)20(30-18)36-15-8-5-9-16(12-15)37-23(27,28)29/h2-9,12H,10-11,13H2,1H3
InChIKeyIUZRMBMDSAGNMC-UHFFFAOYSA-N
MW528.41 g/mol
LogP4.59
Rot. Bonds7

About 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione

7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione (PubChem CID 90402725) has the molecular formula C23H18F6N4O4 and a molecular weight of 528.41 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione
PubChem CID90402725
Molecular FormulaC23H18F6N4O4
Molecular Weight528.41 g/mol
Exact Mass528.12
IUPAC Name7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione
SMILESCn1c(=O)n(CCC(F)(F)F)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C23H18F6N4O4/c1-31-18-17(19(34)32(21(31)35)11-10-22(24,25)26)33(13-14-6-3-2-4-7-14)20(30-18)36-15-8-5-9-16(12-15)37-23(27,28)29/h2-9,12H,10-11,13H2,1H3
InChIKeyIUZRMBMDSAGNMC-UHFFFAOYSA-N
XLogP4.59
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione (CID 90402725) is 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione is Cn1c(=O)n(CCC(F)(F)F)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione?
The InChIKey is IUZRMBMDSAGNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O4/c1-31-18-17(19(34)32(21(31)35)11-10-22(24,25)26)33(13-14-6-3-2-4-7-14)20(30-18)36-15-8-5-9-16(12-15)37-23(27,28)29/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione?
7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione has a molecular weight of 528.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione is sourced from PubChem (CID 90402725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).