5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C12H12N2O2S — CID 661394

IUPAC5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N2O2S/c1-17-12-13-10(15)9(11(16)14-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKeyZBSZIRBJORCNGH-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.79
Rot. Bonds3

About 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 661394) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID661394
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N2O2S/c1-17-12-13-10(15)9(11(16)14-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKeyZBSZIRBJORCNGH-UHFFFAOYSA-N
XLogP1.79
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 661394) is 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZBSZIRBJORCNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-17-12-13-10(15)9(11(16)14-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 248.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 661394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).