2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

C13H14N2O2S — CID 3414179

IUPAC2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H14N2O2S/c1-2-10-11(16)14-13(15-12(10)17)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKeyYIPJXKNVZGAXDX-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.33
Rot. Bonds4

About 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 3414179) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID3414179
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H14N2O2S/c1-2-10-11(16)14-13(15-12(10)17)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKeyYIPJXKNVZGAXDX-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 3414179) is 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is YIPJXKNVZGAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-10-11(16)14-13(15-12(10)17)18-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 3414179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).