5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C14H14N2O2S — CID 2238101

IUPAC5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-2-8-19-14-15-12(17)11(13(18)16-14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,15,16,17,18)
InChIKeyQDALJEVMWJTTHT-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.34
Rot. Bonds5

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

5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2238101) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID2238101
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-2-8-19-14-15-12(17)11(13(18)16-14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,15,16,17,18)
InChIKeyQDALJEVMWJTTHT-UHFFFAOYSA-N
XLogP2.34
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 2238101) is 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is QDALJEVMWJTTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-8-19-14-15-12(17)11(13(18)16-14)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,15,16,17,18).
What are the key properties of 5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
5-benzyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 274.35 g/mol, XLogP of 2.34, 5 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-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2238101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).