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

C24H23F3N4O5 — CID 90402808

IUPAC1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C24H23F3N4O5/c1-15-7-9-16(10-8-15)14-31-19-20(29(2)23(34)30(21(19)33)11-4-12-32)28-22(31)35-17-5-3-6-18(13-17)36-24(25,26)27/h3,5-10,13,32H,4,11-12,14H2,1-2H3
InChIKeyZTPYODHSBZFVJS-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.33
Rot. Bonds8

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

1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402808) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402808
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C24H23F3N4O5/c1-15-7-9-16(10-8-15)14-31-19-20(29(2)23(34)30(21(19)33)11-4-12-32)28-22(31)35-17-5-3-6-18(13-17)36-24(25,26)27/h3,5-10,13,32H,4,11-12,14H2,1-2H3
InChIKeyZTPYODHSBZFVJS-UHFFFAOYSA-N
XLogP3.33
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402808) is 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is ZTPYODHSBZFVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-15-7-9-16(10-8-15)14-31-19-20(29(2)23(34)30(21(19)33)11-4-12-32)28-22(31)35-17-5-3-6-18(13-17)36-24(25,26)27/h3,5-10,13,32H,4,11-12,14H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 504.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).