5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one

C12H16N2O2S — CID 135458808

IUPAC5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)c(CC)c(=O)n1CC=C
InChIInChI=1S/C12H16N2O2S/c1-4-7-14-11(16)9(6-3)10(15)13-12(14)17-8-5-2/h4-5,15H,1-2,6-8H2,3H3
InChIKeyOPJGKEUKPCYZSR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.98
Rot. Bonds6

About 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one

5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one (PubChem CID 135458808) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one
PubChem CID135458808
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)c(CC)c(=O)n1CC=C
InChIInChI=1S/C12H16N2O2S/c1-4-7-14-11(16)9(6-3)10(15)13-12(14)17-8-5-2/h4-5,15H,1-2,6-8H2,3H3
InChIKeyOPJGKEUKPCYZSR-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one?
The IUPAC name of 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one (CID 135458808) is 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one is C=CCSc1nc(O)c(CC)c(=O)n1CC=C.
What is the InChIKey of 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one?
The InChIKey is OPJGKEUKPCYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-7-14-11(16)9(6-3)10(15)13-12(14)17-8-5-2/h4-5,15H,1-2,6-8H2,3H3.
What are the key properties of 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one?
5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one has a molecular weight of 252.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-hydroxy-3-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135458808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).