methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate

C7H8FN3O2S — CID 80886083

IUPACmethyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(N)ncc1F
InChIInChI=1S/C7H8FN3O2S/c1-13-5(12)3-14-6-4(8)2-10-7(9)11-6/h2H,3H2,1H3,(H2,9,10,11)
InChIKeyXTFINPQFGNYQKJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.46
Rot. Bonds3

About methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate

methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate (PubChem CID 80886083) has the molecular formula C7H8FN3O2S and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate
PubChem CID80886083
Molecular FormulaC7H8FN3O2S
Molecular Weight217.22 g/mol
Exact Mass217.03
IUPAC Namemethyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(N)ncc1F
InChIInChI=1S/C7H8FN3O2S/c1-13-5(12)3-14-6-4(8)2-10-7(9)11-6/h2H,3H2,1H3,(H2,9,10,11)
InChIKeyXTFINPQFGNYQKJ-UHFFFAOYSA-N
XLogP0.46
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate (CID 80886083) is methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(N)ncc1F.
What is the InChIKey of methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate?
The InChIKey is XTFINPQFGNYQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O2S/c1-13-5(12)3-14-6-4(8)2-10-7(9)11-6/h2H,3H2,1H3,(H2,9,10,11).
What are the key properties of methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate has a molecular weight of 217.22 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 80886083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).