3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one

C8H11ClN2OS — CID 819648

IUPAC3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(C)cc(=O)n1CCCl
InChIInChI=1S/C8H11ClN2OS/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,3-4H2,1-2H3
InChIKeyCMVUIAOASROZNR-UHFFFAOYSA-N
MW218.71 g/mol
LogP1.51
Rot. Bonds3

About 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one

3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 819648) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID819648
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(C)cc(=O)n1CCCl
InChIInChI=1S/C8H11ClN2OS/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,3-4H2,1-2H3
InChIKeyCMVUIAOASROZNR-UHFFFAOYSA-N
XLogP1.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(chloromethyl)-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4354134
7-(chloromethyl)-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17604716
3-(2-Chloroethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 140183317
7-(Chloromethyl)-2,3-dimethyl-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 13500406
6-Methyl-2-methylthio-3-cyanomethyl-4-pyrimidone
CID 7748123
3-(2-Bromoethyl)-6-methyl-2-(methyl-sulfanyl)pyrimidin-4(3h)-one
CID 133065015
3-Ethyl-6-methyl-2-methylsulfanylpyrimidin-4-one
CID 140183375
3-(Chloromethyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 179074162
3-(2-Chloroethyl)-6-methylpyrimidin-4-one
CID 61224367
3-(2-Chloroethyl)-2,6-dimethylpyrimidin-4-one
CID 63768117
3-(4-Chlorobut-2-enyl)-6-methylpyrimidin-4-one
CID 77051704
3-(2,3-Dichloroprop-2-enyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79376303

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one (CID 819648) is 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(C)cc(=O)n1CCCl.
What is the InChIKey of 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is CMVUIAOASROZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one?
3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 218.71 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-6-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 819648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).