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

C27H20ClF3N4O4 — CID 90402867

IUPAC3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H20ClF3N4O4/c1-33-24(36)22-23(35(26(33)37)16-17-6-3-2-4-7-17)32-25(34(22)15-18-10-12-19(28)13-11-18)38-20-8-5-9-21(14-20)39-27(29,30)31/h2-14H,15-16H2,1H3
InChIKeySNYGRFCCIAUZDF-UHFFFAOYSA-N
MW556.93 g/mol
LogP5.34
Rot. Bonds7

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

3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402867) has the molecular formula C27H20ClF3N4O4 and a molecular weight of 556.93 g/mol. Its IUPAC name is 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402867
Molecular FormulaC27H20ClF3N4O4
Molecular Weight556.93 g/mol
Exact Mass556.11
IUPAC Name3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H20ClF3N4O4/c1-33-24(36)22-23(35(26(33)37)16-17-6-3-2-4-7-17)32-25(34(22)15-18-10-12-19(28)13-11-18)38-20-8-5-9-21(14-20)39-27(29,30)31/h2-14H,15-16H2,1H3
InChIKeySNYGRFCCIAUZDF-UHFFFAOYSA-N
XLogP5.34
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.93
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-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
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 3596257
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155562789
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
8-(1,3-Benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1307809
8-(4-Fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 1018267
Example 319 [WO2014143799]
CID 90403462
7-(4-fluorobenzyl)-8-(4-fluorophenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1135812

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402867) is 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is SNYGRFCCIAUZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O4/c1-33-24(36)22-23(35(26(33)37)16-17-6-3-2-4-7-17)32-25(34(22)15-18-10-12-19(28)13-11-18)38-20-8-5-9-21(14-20)39-27(29,30)31/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 556.93 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).