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

C11H16N2O3S — CID 135726384

IUPACethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)OCC)n1
InChIInChI=1S/C11H16N2O3S/c1-3-5-8-6-9(14)13-11(12-8)17-7-10(15)16-4-2/h6H,3-5,7H2,1-2H3,(H,12,13,14)
InChIKeyWELZAOHYDYFGJF-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.38
Rot. Bonds6

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

ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135726384) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135726384
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)OCC)n1
InChIInChI=1S/C11H16N2O3S/c1-3-5-8-6-9(14)13-11(12-8)17-7-10(15)16-4-2/h6H,3-5,7H2,1-2H3,(H,12,13,14)
InChIKeyWELZAOHYDYFGJF-UHFFFAOYSA-N
XLogP1.38
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135726384) is ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate is CCCc1cc(=O)[nH]c(SCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is WELZAOHYDYFGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-5-8-6-9(14)13-11(12-8)17-7-10(15)16-4-2/h6H,3-5,7H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 256.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135726384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).