8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C24H22F4N4O5 — CID 144762381

IUPAC8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3ccc(F)c(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C24H22F4N4O5/c1-14-4-6-15(7-5-14)13-32-19-20(30(2)23(35)31(21(19)34)10-3-11-33)29-22(32)36-16-8-9-17(25)18(12-16)37-24(26,27)28/h4-9,12,33H,3,10-11,13H2,1-2H3
InChIKeyFVVRYIMVMKXQIX-UHFFFAOYSA-N
MW522.46 g/mol
LogP3.47
Rot. Bonds8

About 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 144762381) has the molecular formula C24H22F4N4O5 and a molecular weight of 522.46 g/mol. Its IUPAC name is 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID144762381
Molecular FormulaC24H22F4N4O5
Molecular Weight522.46 g/mol
Exact Mass522.15
IUPAC Name8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3ccc(F)c(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C24H22F4N4O5/c1-14-4-6-15(7-5-14)13-32-19-20(30(2)23(35)31(21(19)34)10-3-11-33)29-22(32)36-16-8-9-17(25)18(12-16)37-24(26,27)28/h4-9,12,33H,3,10-11,13H2,1-2H3
InChIKeyFVVRYIMVMKXQIX-UHFFFAOYSA-N
XLogP3.47
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 144762381) is 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(Oc3ccc(F)c(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.
What is the InChIKey of 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is FVVRYIMVMKXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5/c1-14-4-6-15(7-5-14)13-32-19-20(30(2)23(35)31(21(19)34)10-3-11-33)29-22(32)36-16-8-9-17(25)18(12-16)37-24(26,27)28/h4-9,12,33H,3,10-11,13H2,1-2H3.
What are the key properties of 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 522.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 144762381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).