1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione

C19H23ClN4O2S — CID 90441039

IUPAC1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(SCC)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C19H23ClN4O2S/c1-4-6-11-23-17(25)15-16(22(3)19(23)26)21-18(27-5-2)24(15)12-13-7-9-14(20)10-8-13/h7-10H,4-6,11-12H2,1-3H3
InChIKeyOCDRDXQXSGDSPB-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.51
Rot. Bonds7

About 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione

1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione (PubChem CID 90441039) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
PubChem CID90441039
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC Name1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(SCC)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C19H23ClN4O2S/c1-4-6-11-23-17(25)15-16(22(3)19(23)26)21-18(27-5-2)24(15)12-13-7-9-14(20)10-8-13/h7-10H,4-6,11-12H2,1-3H3
InChIKeyOCDRDXQXSGDSPB-UHFFFAOYSA-N
XLogP3.51
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
CID 144762164
7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 129112637
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 90403785
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;methane
CID 159003148
7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402718
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione (CID 90441039) is 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione is CCCCn1c(=O)c2c(nc(SCC)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione?
The InChIKey is OCDRDXQXSGDSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-4-6-11-23-17(25)15-16(22(3)19(23)26)21-18(27-5-2)24(15)12-13-7-9-14(20)10-8-13/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione?
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione has a molecular weight of 406.94 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 90441039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).