methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate

C13H19N3O2S — CID 63919683

IUPACmethyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCNC(CSc1ccncn1)(C(=O)OC)C1CC1
InChIInChI=1S/C13H19N3O2S/c1-3-16-13(10-4-5-10,12(17)18-2)8-19-11-6-7-14-9-15-11/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyVESPBAVFGGORMX-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.50
Rot. Bonds7

About methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate

methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 63919683) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID63919683
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCNC(CSc1ccncn1)(C(=O)OC)C1CC1
InChIInChI=1S/C13H19N3O2S/c1-3-16-13(10-4-5-10,12(17)18-2)8-19-11-6-7-14-9-15-11/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyVESPBAVFGGORMX-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate (CID 63919683) is methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate is CCNC(CSc1ccncn1)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is VESPBAVFGGORMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-16-13(10-4-5-10,12(17)18-2)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 methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 63919683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).