ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate

C10H13FN2O2S — CID 79356599

IUPACethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nc(C)cc(C)n1
InChIInChI=1S/C10H13FN2O2S/c1-4-15-9(14)8(11)16-10-12-6(2)5-7(3)13-10/h5,8H,4H2,1-3H3
InChIKeyLIEQWAAUADGCCV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate (PubChem CID 79356599) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate
PubChem CID79356599
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Nameethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nc(C)cc(C)n1
InChIInChI=1S/C10H13FN2O2S/c1-4-15-9(14)8(11)16-10-12-6(2)5-7(3)13-10/h5,8H,4H2,1-3H3
InChIKeyLIEQWAAUADGCCV-UHFFFAOYSA-N
XLogP2.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate (CID 79356599) is ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate is CCOC(=O)C(F)Sc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate?
The InChIKey is LIEQWAAUADGCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c1-4-15-9(14)8(11)16-10-12-6(2)5-7(3)13-10/h5,8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate?
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate has a molecular weight of 244.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate is sourced from PubChem (CID 79356599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).