8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C18H18Cl2N4O2S — CID 1124893

IUPAC8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(Cl)=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C18H18Cl2N4O2S/c1-11(19)8-9-27-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)10-12-6-4-5-7-13(12)20/h4-8H,9-10H2,1-3H3
InChIKeyWSBBPIDDFAAITE-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.37
Rot. Bonds5

About 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1124893) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1124893
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC Name8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(Cl)=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C18H18Cl2N4O2S/c1-11(19)8-9-27-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)10-12-6-4-5-7-13(12)20/h4-8H,9-10H2,1-3H3
InChIKeyWSBBPIDDFAAITE-UHFFFAOYSA-N
XLogP3.37
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
CID 3957895
8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 6958535
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1124893) is 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CC(Cl)=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WSBBPIDDFAAITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c1-11(19)8-9-27-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)10-12-6-4-5-7-13(12)20/h4-8H,9-10H2,1-3H3.
What are the key properties of 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 425.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1124893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).