3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one

C11H16N2O2S — CID 14914002

IUPAC3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one
SMILESCSc1nc(C)c(CCC(C)=O)c(=O)n1C
InChIInChI=1S/C11H16N2O2S/c1-7(14)5-6-9-8(2)12-11(16-4)13(3)10(9)15/h5-6H2,1-4H3
InChIKeyPZQRQDCARBRZQI-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.33
Rot. Bonds4

About 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one

3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one (PubChem CID 14914002) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one
PubChem CID14914002
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one
SMILESCSc1nc(C)c(CCC(C)=O)c(=O)n1C
InChIInChI=1S/C11H16N2O2S/c1-7(14)5-6-9-8(2)12-11(16-4)13(3)10(9)15/h5-6H2,1-4H3
InChIKeyPZQRQDCARBRZQI-UHFFFAOYSA-N
XLogP1.33
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one (CID 14914002) is 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one is CSc1nc(C)c(CCC(C)=O)c(=O)n1C.
What is the InChIKey of 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one?
The InChIKey is PZQRQDCARBRZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7(14)5-6-9-8(2)12-11(16-4)13(3)10(9)15/h5-6H2,1-4H3.
What are the key properties of 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one?
3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one has a molecular weight of 240.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 14914002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).