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

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

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Related Compounds

3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
CID 42862891
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 42853124
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570

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).