7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione

C21H17ClF3N4O3+ — CID 123571920

IUPAC7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione
SMILESC[N+]1(C)C(=O)NC(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N4O3/c1-29(2)17-16(18(30)27-20(29)31)28(11-12-6-8-14(22)9-7-12)19(26-17)32-15-5-3-4-13(10-15)21(23,24)25/h3-10H,11H2,1-2H3/p+1
InChIKeyAKEBFGUCPCPZFR-UHFFFAOYSA-O
MW465.84 g/mol
LogP4.83
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione

7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione (PubChem CID 123571920) has the molecular formula C21H17ClF3N4O3+ and a molecular weight of 465.84 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione
PubChem CID123571920
Molecular FormulaC21H17ClF3N4O3+
Molecular Weight465.84 g/mol
Exact Mass465.09
IUPAC Name7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione
SMILESC[N+]1(C)C(=O)NC(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N4O3/c1-29(2)17-16(18(30)27-20(29)31)28(11-12-6-8-14(22)9-7-12)19(26-17)32-15-5-3-4-13(10-15)21(23,24)25/h3-10H,11H2,1-2H3/p+1
InChIKeyAKEBFGUCPCPZFR-UHFFFAOYSA-O
XLogP4.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
1,3,7-Trimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 910691
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
8-(2-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1266770
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1267855

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione (CID 123571920) is 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione is C[N+]1(C)C(=O)NC(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione?
The InChIKey is AKEBFGUCPCPZFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-29(2)17-16(18(30)27-20(29)31)28(11-12-6-8-14(22)9-7-12)19(26-17)32-15-5-3-4-13(10-15)21(23,24)25/h3-10H,11H2,1-2H3/p+1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione?
7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione has a molecular weight of 465.84 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione is sourced from PubChem (CID 123571920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).