methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

C13H19N3O2S — CID 55054137

IUPACmethyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)(CSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-9-6-7-14-12(15-9)19-8-13(2,11(17)18-3)16-10-4-5-10/h6-7,10,16H,4-5,8H2,1-3H3
InChIKeyYRCHJZXFAGMUFR-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.56
Rot. Bonds6

About methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate

methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 55054137) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID55054137
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)(CSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-9-6-7-14-12(15-9)19-8-13(2,11(17)18-3)16-10-4-5-10/h6-7,10,16H,4-5,8H2,1-3H3
InChIKeyYRCHJZXFAGMUFR-UHFFFAOYSA-N
XLogP1.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate (CID 55054137) is methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is COC(=O)C(C)(CSc1nccc(C)n1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is YRCHJZXFAGMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-6-7-14-12(15-9)19-8-13(2,11(17)18-3)16-10-4-5-10/h6-7,10,16H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 55054137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).