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

C22H17BrClF3N4O4 — CID 90402845

IUPAC3-(2-bromoethyl)-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(CCBr)c1=O
InChIInChI=1S/C22H17BrClF3N4O4/c1-29-19(32)17-18(30(10-9-23)21(29)33)28-20(31(17)12-13-5-7-14(24)8-6-13)34-15-3-2-4-16(11-15)35-22(25,26)27/h2-8,11H,9-10,12H2,1H3
InChIKeyUPLJXKFPVRLNHH-UHFFFAOYSA-N
MW573.75 g/mol
LogP4.68
Rot. Bonds7

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

3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402845) has the molecular formula C22H17BrClF3N4O4 and a molecular weight of 573.75 g/mol. Its IUPAC name is 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402845
Molecular FormulaC22H17BrClF3N4O4
Molecular Weight573.75 g/mol
Exact Mass572.01
IUPAC Name3-(2-bromoethyl)-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(CCBr)c1=O
InChIInChI=1S/C22H17BrClF3N4O4/c1-29-19(32)17-18(30(10-9-23)21(29)33)28-20(31(17)12-13-5-7-14(24)8-6-13)34-15-3-2-4-16(11-15)35-22(25,26)27/h2-8,11H,9-10,12H2,1H3
InChIKeyUPLJXKFPVRLNHH-UHFFFAOYSA-N
XLogP4.68
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.75
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402845) is 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 3-(2-bromoethyl)-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(CCBr)c1=O.
What is the InChIKey of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is UPLJXKFPVRLNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF3N4O4/c1-29-19(32)17-18(30(10-9-23)21(29)33)28-20(31(17)12-13-5-7-14(24)8-6-13)34-15-3-2-4-16(11-15)35-22(25,26)27/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 573.75 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).