ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C11H16N2O3S — CID 135495988

IUPACethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O3S/c1-4-8-7(3)12-11(13-10(8)15)17-6-9(14)16-5-2/h4-6H2,1-3H3,(H,12,13,15)
InChIKeyQZNLUTFGQCTLJY-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.30
Rot. Bonds5

About ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135495988) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135495988
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(CC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O3S/c1-4-8-7(3)12-11(13-10(8)15)17-6-9(14)16-5-2/h4-6H2,1-3H3,(H,12,13,15)
InChIKeyQZNLUTFGQCTLJY-UHFFFAOYSA-N
XLogP1.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135495988) is ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)c(CC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is QZNLUTFGQCTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-8-7(3)12-11(13-10(8)15)17-6-9(14)16-5-2/h4-6H2,1-3H3,(H,12,13,15).
What are the key properties of ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 256.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135495988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).