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

C13H14N2O2S — CID 780368

IUPAC5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-2-18-13-14-11(16)10(12(17)15-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKeyMLJPYQSZIKMBSW-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.18
Rot. Bonds4

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

5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 780368) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID780368
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-2-18-13-14-11(16)10(12(17)15-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKeyMLJPYQSZIKMBSW-UHFFFAOYSA-N
XLogP2.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 780368) is 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is CCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is MLJPYQSZIKMBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-18-13-14-11(16)10(12(17)15-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 780368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).