ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate

C14H13ClN2O3S — CID 3079029

IUPACethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C14H13ClN2O3S/c1-2-19-14(18)8-21-13-7-12(16-9-17-13)20-11-5-3-10(15)4-6-11/h3-7,9H,2,8H2,1H3
InChIKeyOYNSIHMPCQAEEB-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.58
Rot. Bonds6

About ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate

ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate (PubChem CID 3079029) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate
PubChem CID3079029
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Nameethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C14H13ClN2O3S/c1-2-19-14(18)8-21-13-7-12(16-9-17-13)20-11-5-3-10(15)4-6-11/h3-7,9H,2,8H2,1H3
InChIKeyOYNSIHMPCQAEEB-UHFFFAOYSA-N
XLogP3.58
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate (CID 3079029) is ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1.
What is the InChIKey of ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is OYNSIHMPCQAEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-2-19-14(18)8-21-13-7-12(16-9-17-13)20-11-5-3-10(15)4-6-11/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 324.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 3079029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).