8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione

C11H10ClN5O2S — CID 166234274

IUPAC8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nccs2)n(C)c1=O
InChIInChI=1S/C11H10ClN5O2S/c1-15-8-7(9(18)16(2)11(15)19)17(10(12)14-8)5-6-13-3-4-20-6/h3-4H,5H2,1-2H3
InChIKeyZLNSHTGCXYSMCX-UHFFFAOYSA-N
MW311.75 g/mol
LogP0.59
Rot. Bonds2

About 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione

8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione (PubChem CID 166234274) has the molecular formula C11H10ClN5O2S and a molecular weight of 311.75 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
PubChem CID166234274
Molecular FormulaC11H10ClN5O2S
Molecular Weight311.75 g/mol
Exact Mass311.02
IUPAC Name8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nccs2)n(C)c1=O
InChIInChI=1S/C11H10ClN5O2S/c1-15-8-7(9(18)16(2)11(15)19)17(10(12)14-8)5-6-13-3-4-20-6/h3-4H,5H2,1-2H3
InChIKeyZLNSHTGCXYSMCX-UHFFFAOYSA-N
XLogP0.59
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 24595002
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529008
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3153527
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione (CID 166234274) is 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2nccs2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione?
The InChIKey is ZLNSHTGCXYSMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2S/c1-15-8-7(9(18)16(2)11(15)19)17(10(12)14-8)5-6-13-3-4-20-6/h3-4H,5H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione?
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione has a molecular weight of 311.75 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 166234274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).