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

C20H15ClF3N5O4 — CID 142728903

IUPAC7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
SMILESCn1c(=O)n(O)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClF3N5O4/c1-27-16-15(17(30)29(32)19(27)31)28(10-11-5-7-12(21)8-6-11)18(26-16)25-13-3-2-4-14(9-13)33-20(22,23)24/h2-9,32H,10H2,1H3,(H,25,26)
InChIKeyATCMRRKBXCEULL-UHFFFAOYSA-N
MW481.82 g/mol
LogP3.48
Rot. Bonds5

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

7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione (PubChem CID 142728903) has the molecular formula C20H15ClF3N5O4 and a molecular weight of 481.82 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
PubChem CID142728903
Molecular FormulaC20H15ClF3N5O4
Molecular Weight481.82 g/mol
Exact Mass481.08
IUPAC Name7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
SMILESCn1c(=O)n(O)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClF3N5O4/c1-27-16-15(17(30)29(32)19(27)31)28(10-11-5-7-12(21)8-6-11)18(26-16)25-13-3-2-4-14(9-13)33-20(22,23)24/h2-9,32H,10H2,1H3,(H,25,26)
InChIKeyATCMRRKBXCEULL-UHFFFAOYSA-N
XLogP3.48
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416318
1-Benzyl-3-(3-methoxyphenyl)xanthine
CID 2822888
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664842
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 3655149
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 3976160
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
1-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-3-(3-methoxy-phenyl)-urea
CID 44281738
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
7-(2-chlorobenzyl)-8-[(4-methoxybenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3718073
1-[(2-Chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3691584

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione (CID 142728903) is 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione is Cn1c(=O)n(O)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
The InChIKey is ATCMRRKBXCEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c1-27-16-15(17(30)29(32)19(27)31)28(10-11-5-7-12(21)8-6-11)18(26-16)25-13-3-2-4-14(9-13)33-20(22,23)24/h2-9,32H,10H2,1H3,(H,25,26).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione has a molecular weight of 481.82 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-hydroxy-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione is sourced from PubChem (CID 142728903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).