methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

C13H21N3O2S — CID 65040826

IUPACmethyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C13H21N3O2S/c1-6-14-11(12(17)18-5)7-19-13-15-9(3)8(2)10(4)16-13/h11,14H,6-7H2,1-5H3
InChIKeyNLLFSPFTLWJAJL-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.65
Rot. Bonds6

About methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 65040826) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID65040826
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC
InChIInChI=1S/C13H21N3O2S/c1-6-14-11(12(17)18-5)7-19-13-15-9(3)8(2)10(4)16-13/h11,14H,6-7H2,1-5H3
InChIKeyNLLFSPFTLWJAJL-UHFFFAOYSA-N
XLogP1.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (CID 65040826) is methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is CCNC(CSc1nc(C)c(C)c(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is NLLFSPFTLWJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-6-14-11(12(17)18-5)7-19-13-15-9(3)8(2)10(4)16-13/h11,14H,6-7H2,1-5H3.
What are the key properties of methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 283.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 65040826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).