1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H12N6OS — CID 135401289

IUPAC1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ncccn2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C16H12N6OS/c23-15-12-9-19-22(11-5-2-1-3-6-11)14(12)20-13(21-15)10-24-16-17-7-4-8-18-16/h1-9H,10H2,(H,20,21,23)
InChIKeyGPWBGXQRDCOBSS-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.19
Rot. Bonds4

About 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135401289) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135401289
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ncccn2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C16H12N6OS/c23-15-12-9-19-22(11-5-2-1-3-6-11)14(12)20-13(21-15)10-24-16-17-7-4-8-18-16/h1-9H,10H2,(H,20,21,23)
InChIKeyGPWBGXQRDCOBSS-UHFFFAOYSA-N
XLogP2.19
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135401289) is 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(CSc2ncccn2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GPWBGXQRDCOBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-15-12-9-19-22(11-5-2-1-3-6-11)14(12)20-13(21-15)10-24-16-17-7-4-8-18-16/h1-9H,10H2,(H,20,21,23).
What are the key properties of 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 336.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135401289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).