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

C10H12F2N2O2S — CID 4962890

IUPAC3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
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)
InChIKeyRGTDFZILXRLNEC-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.43
Rot. Bonds5

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

3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 4962890) has the molecular formula C10H12F2N2O2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID4962890
Molecular FormulaC10H12F2N2O2S
Molecular Weight262.28 g/mol
Exact Mass262.06
IUPAC Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
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)
InChIKeyRGTDFZILXRLNEC-UHFFFAOYSA-N
XLogP2.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 4962890) is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(SC(F)F)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is RGTDFZILXRLNEC-UHFFFAOYSA-N. 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).
What are the key properties of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 4962890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).