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

C23H21F3N4O4 — CID 90403417

IUPAC7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccccc1
InChIInChI=1S/C23H21F3N4O4/c1-28-20-18(21(32)29(22(28)33)12-7-13-31)30(14-15-8-3-2-4-9-15)19(27-20)16-10-5-6-11-17(16)34-23(24,25)26/h2-6,8-11,31H,7,12-14H2,1H3
InChIKeyFMTKYSXGGXOFEL-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.89
Rot. Bonds7

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

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione (PubChem CID 90403417) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
PubChem CID90403417
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccccc1
InChIInChI=1S/C23H21F3N4O4/c1-28-20-18(21(32)29(22(28)33)12-7-13-31)30(14-15-8-3-2-4-9-15)19(27-20)16-10-5-6-11-17(16)34-23(24,25)26/h2-6,8-11,31H,7,12-14H2,1H3
InChIKeyFMTKYSXGGXOFEL-UHFFFAOYSA-N
XLogP2.89
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90440911
7-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 162593367
8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione
CID 135269434
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[4-methyl-3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 144762597
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90403205
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
CID 130445803
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione (CID 90403417) is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?
The InChIKey is FMTKYSXGGXOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-28-20-18(21(32)29(22(28)33)12-7-13-31)30(14-15-8-3-2-4-9-15)19(27-20)16-10-5-6-11-17(16)34-23(24,25)26/h2-6,8-11,31H,7,12-14H2,1H3.
What are the key properties of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione has a molecular weight of 474.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione is sourced from PubChem (CID 90403417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).