5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one

C15H16N2O2S — CID 135402168

IUPAC5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SC)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C15H16N2O2S/c1-3-9-17-14(19)12(13(18)16-15(17)20-2)10-11-7-5-4-6-8-11/h3-8,18H,1,9-10H2,2H3
InChIKeyHPAIBBLXKGPUKY-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.45
Rot. Bonds5

About 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one

5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 135402168) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
PubChem CID135402168
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SC)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C15H16N2O2S/c1-3-9-17-14(19)12(13(18)16-15(17)20-2)10-11-7-5-4-6-8-11/h3-8,18H,1,9-10H2,2H3
InChIKeyHPAIBBLXKGPUKY-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-6-hydroxy-2-(2-methylpropylsulfanyl)-3-prop-2-enylpyrimidin-4-one
CID 135438989
2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
CID 102517224
2-methylsulfanyl-4-oxo-3-prop-2-enylpteridine-6-carbaldehyde
CID 10978270
5,6-dimethyl-2-methylsulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4049484
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894
3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol
CID 2726687
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one (CID 135402168) is 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SC)nc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is HPAIBBLXKGPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-9-17-14(19)12(13(18)16-15(17)20-2)10-11-7-5-4-6-8-11/h3-8,18H,1,9-10H2,2H3.
What are the key properties of 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one?
5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135402168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).