4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one

C12H16N2OS — CID 135449182

IUPAC4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SCC(=C)C)[nH]c1=O
InChIInChI=1S/C12H16N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h5H,1-2,6-7H2,3-4H3,(H,13,14,15)
InChIKeyKIOINBCOUVYFKU-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.48
Rot. Bonds5

About 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one

4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 135449182) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID135449182
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SCC(=C)C)[nH]c1=O
InChIInChI=1S/C12H16N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h5H,1-2,6-7H2,3-4H3,(H,13,14,15)
InChIKeyKIOINBCOUVYFKU-UHFFFAOYSA-N
XLogP2.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one (CID 135449182) is 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(C)nc(SCC(=C)C)[nH]c1=O.
What is the InChIKey of 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is KIOINBCOUVYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h5H,1-2,6-7H2,3-4H3,(H,13,14,15).
What are the key properties of 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one?
4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 236.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).