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

C13H12N2O2S — CID 885420

IUPAC5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESC=CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H12N2O2S/c1-2-18-13-14-11(16)10(12(17)15-13)8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,14,15,16,17)
InChIKeyPYIMTJUNRLNSIR-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.30
Rot. Bonds4

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

5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 885420) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID885420
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESC=CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H12N2O2S/c1-2-18-13-14-11(16)10(12(17)15-13)8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,14,15,16,17)
InChIKeyPYIMTJUNRLNSIR-UHFFFAOYSA-N
XLogP2.30
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 885420) is 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is C=CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is PYIMTJUNRLNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-18-13-14-11(16)10(12(17)15-13)8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,14,15,16,17).
What are the key properties of 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 260.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-ethenylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 885420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).