1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone

C9H12N2OS — CID 11116971

IUPAC1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone
SMILESCSc1nc(C)c(C(C)=O)c(C)n1
InChIInChI=1S/C9H12N2OS/c1-5-8(7(3)12)6(2)11-9(10-5)13-4/h1-4H3
InChIKeyLAPBGSXJZXALDU-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.02
Rot. Bonds2

About 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone

1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone (PubChem CID 11116971) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone
PubChem CID11116971
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone
SMILESCSc1nc(C)c(C(C)=O)c(C)n1
InChIInChI=1S/C9H12N2OS/c1-5-8(7(3)12)6(2)11-9(10-5)13-4/h1-4H3
InChIKeyLAPBGSXJZXALDU-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone (CID 11116971) is 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone is CSc1nc(C)c(C(C)=O)c(C)n1.
What is the InChIKey of 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
The InChIKey is LAPBGSXJZXALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-5-8(7(3)12)6(2)11-9(10-5)13-4/h1-4H3.
What are the key properties of 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone?
1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone has a molecular weight of 196.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 11116971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).