3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

C10H11F2N2O2S- — CID 7129642

IUPAC3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)[O-]
InChIInChI=1S/C10H12F2N2O2S/c1-5-7(3-4-8(15)16)6(2)14-10(13-5)17-9(11)12/h9H,3-4H2,1-2H3,(H,15,16)/p-1
InChIKeyRGTDFZILXRLNEC-UHFFFAOYSA-M
MW261.27 g/mol
LogP1.09
Rot. Bonds5

About 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 7129642) has the molecular formula C10H11F2N2O2S- and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID7129642
Molecular FormulaC10H11F2N2O2S-
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)[O-]
InChIInChI=1S/C10H12F2N2O2S/c1-5-7(3-4-8(15)16)6(2)14-10(13-5)17-9(11)12/h9H,3-4H2,1-2H3,(H,15,16)/p-1
InChIKeyRGTDFZILXRLNEC-UHFFFAOYSA-M
XLogP1.09
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 7129642) is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SC(F)F)nc(C)c1CCC(=O)[O-].
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is RGTDFZILXRLNEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F2N2O2S/c1-5-7(3-4-8(15)16)6(2)14-10(13-5)17-9(11)12/h9H,3-4H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 261.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 7129642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).