7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione

C20H20ClN5O3S — CID 90403785

IUPAC7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H20ClN5O3S/c1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyCYALTFZWVBOHMW-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.98
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403785) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
PubChem CID90403785
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H20ClN5O3S/c1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyCYALTFZWVBOHMW-UHFFFAOYSA-N
XLogP2.98
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
CID 144762164
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 161028643
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3153527
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N,N-diethylacetamide
CID 1173870
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione (CID 90403785) is 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CYALTFZWVBOHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 445.93 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).