methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate

C11H15FN2O2S — CID 103880161

IUPACmethyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate
SMILESCCc1ncnc(SC(C)CC(=O)OC)c1F
InChIInChI=1S/C11H15FN2O2S/c1-4-8-10(12)11(14-6-13-8)17-7(2)5-9(15)16-3/h6-7H,4-5H2,1-3H3
InChIKeyBQAKPEHHYDFEPU-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.22
Rot. Bonds5

About methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate

methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate (PubChem CID 103880161) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate
PubChem CID103880161
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Namemethyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate
SMILESCCc1ncnc(SC(C)CC(=O)OC)c1F
InChIInChI=1S/C11H15FN2O2S/c1-4-8-10(12)11(14-6-13-8)17-7(2)5-9(15)16-3/h6-7H,4-5H2,1-3H3
InChIKeyBQAKPEHHYDFEPU-UHFFFAOYSA-N
XLogP2.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate (CID 103880161) is methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate is CCc1ncnc(SC(C)CC(=O)OC)c1F.
What is the InChIKey of methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate?
The InChIKey is BQAKPEHHYDFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-4-8-10(12)11(14-6-13-8)17-7(2)5-9(15)16-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate?
methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate has a molecular weight of 258.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbutanoate is sourced from PubChem (CID 103880161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).