methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate

C11H15ClN2O2S — CID 80978198

IUPACmethyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCc1nc(Cl)c(C)c(SCCC(=O)OC)n1
InChIInChI=1S/C11H15ClN2O2S/c1-4-8-13-10(12)7(2)11(14-8)17-6-5-9(15)16-3/h4-6H2,1-3H3
InChIKeyRGTAKORAMXZRDH-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80978198) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80978198
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Namemethyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCc1nc(Cl)c(C)c(SCCC(=O)OC)n1
InChIInChI=1S/C11H15ClN2O2S/c1-4-8-13-10(12)7(2)11(14-8)17-6-5-9(15)16-3/h4-6H2,1-3H3
InChIKeyRGTAKORAMXZRDH-UHFFFAOYSA-N
XLogP2.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate (CID 80978198) is methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate is CCc1nc(Cl)c(C)c(SCCC(=O)OC)n1.
What is the InChIKey of methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is RGTAKORAMXZRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-4-8-13-10(12)7(2)11(14-8)17-6-5-9(15)16-3/h4-6H2,1-3H3.
What are the key properties of methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 274.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80978198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).