ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate

C13H21N3O2S — CID 55054186

IUPACethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(CSc1nccc(C)n1)C(=O)OCC
InChIInChI=1S/C13H21N3O2S/c1-4-7-14-11(12(17)18-5-2)9-19-13-15-8-6-10(3)16-13/h6,8,11,14H,4-5,7,9H2,1-3H3
InChIKeyLQQOGGFMIWTPFM-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.81
Rot. Bonds8

About ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate

ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate (PubChem CID 55054186) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
PubChem CID55054186
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate
SMILESCCCNC(CSc1nccc(C)n1)C(=O)OCC
InChIInChI=1S/C13H21N3O2S/c1-4-7-14-11(12(17)18-5-2)9-19-13-15-8-6-10(3)16-13/h6,8,11,14H,4-5,7,9H2,1-3H3
InChIKeyLQQOGGFMIWTPFM-UHFFFAOYSA-N
XLogP1.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate (CID 55054186) is ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate is CCCNC(CSc1nccc(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
The InChIKey is LQQOGGFMIWTPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-7-14-11(12(17)18-5-2)9-19-13-15-8-6-10(3)16-13/h6,8,11,14H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate?
ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate has a molecular weight of 283.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)propanoate is sourced from PubChem (CID 55054186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).