ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate

C14H15N3O2S — CID 58904976

IUPACethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2cc(C)ccn2)n1
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)9-20-14-16-7-5-11(17-14)12-8-10(2)4-6-15-12/h4-8H,3,9H2,1-2H3
InChIKeyMMNREAWIJOFQEO-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 58904976) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID58904976
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nameethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2cc(C)ccn2)n1
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)9-20-14-16-7-5-11(17-14)12-8-10(2)4-6-15-12/h4-8H,3,9H2,1-2H3
InChIKeyMMNREAWIJOFQEO-UHFFFAOYSA-N
XLogP2.50
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate (CID 58904976) is ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nccc(-c2cc(C)ccn2)n1.
What is the InChIKey of ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is MMNREAWIJOFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-19-13(18)9-20-14-16-7-5-11(17-14)12-8-10(2)4-6-15-12/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 289.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 58904976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).