6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H18N4O2S — CID 135752824

IUPAC6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3c(cnn3CCO)c(=O)[nH]2)c1
InChIInChI=1S/C16H18N4O2S/c1-10-3-4-11(2)12(7-10)9-23-16-18-14-13(15(22)19-16)8-17-20(14)5-6-21/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,18,19,22)
InChIKeyGIOIQSJWGOFIED-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.02
Rot. Bonds5

About 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135752824) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135752824
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3c(cnn3CCO)c(=O)[nH]2)c1
InChIInChI=1S/C16H18N4O2S/c1-10-3-4-11(2)12(7-10)9-23-16-18-14-13(15(22)19-16)8-17-20(14)5-6-21/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,18,19,22)
InChIKeyGIOIQSJWGOFIED-UHFFFAOYSA-N
XLogP2.02
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135445075
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
1-(2-hydroxyethyl)-6-(2-oxopropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752864
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752881
1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752820
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752886
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135870110
N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135870097
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135752824) is 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)c(CSc2nc3c(cnn3CCO)c(=O)[nH]2)c1.
What is the InChIKey of 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GIOIQSJWGOFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-3-4-11(2)12(7-10)9-23-16-18-14-13(15(22)19-16)8-17-20(14)5-6-21/h3-4,7-8,21H,5-6,9H2,1-2H3,(H,18,19,22).
What are the key properties of 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 330.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135752824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).