ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

C11H17N3O2S — CID 55054185

IUPACethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1nccc(C)n1)NC
InChIInChI=1S/C11H17N3O2S/c1-4-16-10(15)9(12-3)7-17-11-13-6-5-8(2)14-11/h5-6,9,12H,4,7H2,1-3H3
InChIKeyVIUDKQLBJOCVMB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.03
Rot. Bonds6

About ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 55054185) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID55054185
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1nccc(C)n1)NC
InChIInChI=1S/C11H17N3O2S/c1-4-16-10(15)9(12-3)7-17-11-13-6-5-8(2)14-11/h5-6,9,12H,4,7H2,1-3H3
InChIKeyVIUDKQLBJOCVMB-UHFFFAOYSA-N
XLogP1.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (CID 55054185) is ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is CCOC(=O)C(CSc1nccc(C)n1)NC.
What is the InChIKey of ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is VIUDKQLBJOCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-16-10(15)9(12-3)7-17-11-13-6-5-8(2)14-11/h5-6,9,12H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 255.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 55054185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).