3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione

C24H20ClF3N4O3 — CID 42863277

IUPAC3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2CC(=O)c2cccc(C(F)(F)F)c2)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C24H20ClF3N4O3/c1-14(2)11-31-22(34)20-21(32(23(31)35)18-8-4-7-17(25)10-18)29-13-30(20)12-19(33)15-5-3-6-16(9-15)24(26,27)28/h3-10,13-14H,11-12H2,1-2H3
InChIKeyLBRBVEARAGZQBE-UHFFFAOYSA-N
MW504.90 g/mol
LogP4.56
Rot. Bonds6

About 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione

3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione (PubChem CID 42863277) has the molecular formula C24H20ClF3N4O3 and a molecular weight of 504.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione
PubChem CID42863277
Molecular FormulaC24H20ClF3N4O3
Molecular Weight504.90 g/mol
Exact Mass504.12
IUPAC Name3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2CC(=O)c2cccc(C(F)(F)F)c2)n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C24H20ClF3N4O3/c1-14(2)11-31-22(34)20-21(32(23(31)35)18-8-4-7-17(25)10-18)29-13-30(20)12-19(33)15-5-3-6-16(9-15)24(26,27)28/h3-10,13-14H,11-12H2,1-2H3
InChIKeyLBRBVEARAGZQBE-UHFFFAOYSA-N
XLogP4.56
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione (CID 42863277) is 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione is CC(C)Cn1c(=O)c2c(ncn2CC(=O)c2cccc(C(F)(F)F)c2)n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione?
The InChIKey is LBRBVEARAGZQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3/c1-14(2)11-31-22(34)20-21(32(23(31)35)18-8-4-7-17(25)10-18)29-13-30(20)12-19(33)15-5-3-6-16(9-15)24(26,27)28/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione?
3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione has a molecular weight of 504.90 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 42863277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).