1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C22H16F6N4O4 — CID 90403709

IUPAC1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C22H16F6N4O4/c1-30-17-16(18(33)31(2)20(30)34)32(11-12-6-8-13(9-7-12)21(23,24)25)19(29-17)35-14-4-3-5-15(10-14)36-22(26,27)28/h3-10H,11H2,1-2H3
InChIKeyBSJCXMBHTGCKJF-UHFFFAOYSA-N
MW514.38 g/mol
LogP4.19
Rot. Bonds5

About 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 90403709) has the molecular formula C22H16F6N4O4 and a molecular weight of 514.38 g/mol. Its IUPAC name is 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID90403709
Molecular FormulaC22H16F6N4O4
Molecular Weight514.38 g/mol
Exact Mass514.11
IUPAC Name1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C22H16F6N4O4/c1-30-17-16(18(33)31(2)20(30)34)32(11-12-6-8-13(9-7-12)21(23,24)25)19(29-17)35-14-4-3-5-15(10-14)36-22(26,27)28/h3-10H,11H2,1-2H3
InChIKeyBSJCXMBHTGCKJF-UHFFFAOYSA-N
XLogP4.19
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-(2-hydroxyethyl)-1-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 123824622
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-6-methylheptyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 135269369
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate
CID 175007758
7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402827
1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 130445389
7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclopentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402796
1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440922
1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane
CID 161403077

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 90403709) is 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is BSJCXMBHTGCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O4/c1-30-17-16(18(33)31(2)20(30)34)32(11-12-6-8-13(9-7-12)21(23,24)25)19(29-17)35-14-4-3-5-15(10-14)36-22(26,27)28/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 514.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90403709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).