methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C12H10FN3O2S — CID 58905021

IUPACmethyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncc(F)c(-c2ccccn2)n1
InChIInChI=1S/C12H10FN3O2S/c1-18-10(17)7-19-12-15-6-8(13)11(16-12)9-4-2-3-5-14-9/h2-6H,7H2,1H3
InChIKeyKNMIGHGVHCAMCH-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58905021) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID58905021
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncc(F)c(-c2ccccn2)n1
InChIInChI=1S/C12H10FN3O2S/c1-18-10(17)7-19-12-15-6-8(13)11(16-12)9-4-2-3-5-14-9/h2-6H,7H2,1H3
InChIKeyKNMIGHGVHCAMCH-UHFFFAOYSA-N
XLogP1.94
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 58905021) is methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1ncc(F)c(-c2ccccn2)n1.
What is the InChIKey of methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is KNMIGHGVHCAMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c1-18-10(17)7-19-12-15-6-8(13)11(16-12)9-4-2-3-5-14-9/h2-6H,7H2,1H3.
What are the key properties of methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 279.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58905021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).