8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C20H15Cl3N4O2S — CID 3926441

IUPAC8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Sc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C20H15Cl3N4O2S/c1-25-16-17(24-19(25)30-14-7-5-12(21)6-8-14)26(2)20(29)27(18(16)28)10-11-3-4-13(22)9-15(11)23/h3-9H,10H2,1-2H3
InChIKeyLVCHLFNUNJIDIK-UHFFFAOYSA-N
MW481.79 g/mol
LogP4.59
Rot. Bonds4

About 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 3926441) has the molecular formula C20H15Cl3N4O2S and a molecular weight of 481.79 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID3926441
Molecular FormulaC20H15Cl3N4O2S
Molecular Weight481.79 g/mol
Exact Mass480.00
IUPAC Name8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Sc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C20H15Cl3N4O2S/c1-25-16-17(24-19(25)30-14-7-5-12(21)6-8-14)26(2)20(29)27(18(16)28)10-11-3-4-13(22)9-15(11)23/h3-9H,10H2,1-2H3
InChIKeyLVCHLFNUNJIDIK-UHFFFAOYSA-N
XLogP4.59
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.79
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione
CID 3424042
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
CID 1276493
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474
6-[(2,4-dichlorophenyl)methyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484988
(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40964890
(7S)-3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929066
3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3565472
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
CID 18593329
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 3926441) is 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(Sc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C.
What is the InChIKey of 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LVCHLFNUNJIDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N4O2S/c1-25-16-17(24-19(25)30-14-7-5-12(21)6-8-14)26(2)20(29)27(18(16)28)10-11-3-4-13(22)9-15(11)23/h3-9H,10H2,1-2H3.
What are the key properties of 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 481.79 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3926441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).