2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid

C12H16N2O6S — CID 67295412

IUPAC2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1nc(OC)nc(OC)c1SC
InChIInChI=1S/C12H16N2O6S/c1-5-20-11(17)6(10(15)16)7-8(21-4)9(18-2)14-12(13-7)19-3/h6H,5H2,1-4H3,(H,15,16)
InChIKeyHFTNZRIEQBVMQB-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.95
Rot. Bonds7

About 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid

2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid (PubChem CID 67295412) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
PubChem CID67295412
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1nc(OC)nc(OC)c1SC
InChIInChI=1S/C12H16N2O6S/c1-5-20-11(17)6(10(15)16)7-8(21-4)9(18-2)14-12(13-7)19-3/h6H,5H2,1-4H3,(H,15,16)
InChIKeyHFTNZRIEQBVMQB-UHFFFAOYSA-N
XLogP0.95
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid (CID 67295412) is 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1nc(OC)nc(OC)c1SC.
What is the InChIKey of 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is HFTNZRIEQBVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-5-20-11(17)6(10(15)16)7-8(21-4)9(18-2)14-12(13-7)19-3/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxy-5-methylsulfanylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 67295412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).