6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C13H12N4OS — CID 135472828

IUPAC6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C13H12N4OS/c1-8-4-2-3-5-9(8)7-19-13-15-11-10(6-14-17-11)12(18)16-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyKJMXTNIPAFIQAD-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.25
Rot. Bonds3

About 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135472828) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135472828
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C13H12N4OS/c1-8-4-2-3-5-9(8)7-19-13-15-11-10(6-14-17-11)12(18)16-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyKJMXTNIPAFIQAD-UHFFFAOYSA-N
XLogP2.25
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
6-(3-hydroxypropylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 136833692
6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137211377
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
N,N-diethyl-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135472826
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831501
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831530
3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951276
2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135561969
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 136739094

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135472828) is 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1CSc1nc2[nH]ncc2c(=O)[nH]1.
What is the InChIKey of 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KJMXTNIPAFIQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8-4-2-3-5-9(8)7-19-13-15-11-10(6-14-17-11)12(18)16-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 272.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135472828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).