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

C13H14N2OS — CID 135422583

IUPAC5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)12(16)15-13(14-9)17-2/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyOENAVOGIKPEVCP-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.39
Rot. Bonds3

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

5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135422583) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135422583
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)12(16)15-13(14-9)17-2/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyOENAVOGIKPEVCP-UHFFFAOYSA-N
XLogP2.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135422583) is 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OENAVOGIKPEVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)12(16)15-13(14-9)17-2/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 246.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135422583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).