ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate

C13H19N3O2S — CID 55227872

IUPACethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)C(C)(CSc1ccncn1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12(17)13(2,16-10-4-5-10)8-19-11-6-7-14-9-15-11/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyWCKCBQOVHVGEGW-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.64
Rot. Bonds7

About ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate

ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 55227872) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID55227872
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)C(C)(CSc1ccncn1)NC1CC1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12(17)13(2,16-10-4-5-10)8-19-11-6-7-14-9-15-11/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyWCKCBQOVHVGEGW-UHFFFAOYSA-N
XLogP1.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate (CID 55227872) is ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate is CCOC(=O)C(C)(CSc1ccncn1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is WCKCBQOVHVGEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-12(17)13(2,16-10-4-5-10)8-19-11-6-7-14-9-15-11/h6-7,9-10,16H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate?
ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 55227872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).