7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

C22H18ClF3N4O4 — CID 90402732

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-28-18-17(19(32)29(9-10-31)21(28)33)30(12-13-5-7-15(23)8-6-13)20(27-18)34-16-4-2-3-14(11-16)22(24,25)26/h2-8,11,31H,9-10,12H2,1H3
InChIKeyNBCSSMPHIFXIDF-UHFFFAOYSA-N
MW494.86 g/mol
LogP3.40
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90402732) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90402732
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-28-18-17(19(32)29(9-10-31)21(28)33)30(12-13-5-7-15(23)8-6-13)20(27-18)34-16-4-2-3-14(11-16)22(24,25)26/h2-8,11,31H,9-10,12H2,1H3
InChIKeyNBCSSMPHIFXIDF-UHFFFAOYSA-N
XLogP3.40
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

HC-070
CID 85473309
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 85473438
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-(3-Methoxybenzyloxy)caffeine
CID 658198
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
1,3,7-Trimethyl-8-[[3-(trifluoromethyl)phenoxy]methyl]purine-2,6-dione
CID 70689078
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1267855
7-benzyl-3-(3-chloro-4-methoxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 10288830
8-Cyclohexylamino-1,3-diethyl-7-(3-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 23527107
8-[(2-hydroxyethyl)amino]-7-(4-methoxybenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4526925
8-((2-hydroxyethyl)amino)-1-(4-methoxybenzyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 658471

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90402732) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is NBCSSMPHIFXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c1-28-18-17(19(32)29(9-10-31)21(28)33)30(12-13-5-7-15(23)8-6-13)20(27-18)34-16-4-2-3-14(11-16)22(24,25)26/h2-8,11,31H,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 494.86 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).