3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one

C11H16N2OS — CID 42796682

IUPAC3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one
SMILESC=CCSc1nc(CCC)cc(=O)n1C
InChIInChI=1S/C11H16N2OS/c1-4-6-9-8-10(14)13(3)11(12-9)15-7-5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyURVADRVTGIMZBG-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.01
Rot. Bonds5

About 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one

3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one (PubChem CID 42796682) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one
PubChem CID42796682
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one
SMILESC=CCSc1nc(CCC)cc(=O)n1C
InChIInChI=1S/C11H16N2OS/c1-4-6-9-8-10(14)13(3)11(12-9)15-7-5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyURVADRVTGIMZBG-UHFFFAOYSA-N
XLogP2.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
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 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one (CID 42796682) is 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one is C=CCSc1nc(CCC)cc(=O)n1C.
What is the InChIKey of 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one?
The InChIKey is URVADRVTGIMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-4-6-9-8-10(14)13(3)11(12-9)15-7-5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one?
3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one has a molecular weight of 224.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enylsulfanyl-6-propylpyrimidin-4-one is sourced from PubChem (CID 42796682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).