(2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C12H17N3O3S — CID 8529738

IUPAC(2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(N)=O)c(C)n1
InChIInChI=1S/C12H17N3O3S/c1-7-9(8(2)15-12(14-7)19-3)4-5-11(17)18-6-10(13)16/h4-6H2,1-3H3,(H2,13,16)
InChIKeyKGFDTKLDHURYAI-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.78
Rot. Bonds6

About (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

(2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8529738) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8529738
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(N)=O)c(C)n1
InChIInChI=1S/C12H17N3O3S/c1-7-9(8(2)15-12(14-7)19-3)4-5-11(17)18-6-10(13)16/h4-6H2,1-3H3,(H2,13,16)
InChIKeyKGFDTKLDHURYAI-UHFFFAOYSA-N
XLogP0.78
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8529738) is (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(N)=O)c(C)n1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is KGFDTKLDHURYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-9(8(2)15-12(14-7)19-3)4-5-11(17)18-6-10(13)16/h4-6H2,1-3H3,(H2,13,16).
What are the key properties of (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
(2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 283.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8529738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).