2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

C14H11F3N2O2S — CID 3145614

IUPAC2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H11F3N2O2S/c1-8(12(20)21)22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-8H,1H3,(H,20,21)
InChIKeyWUJPUDGNAYCPGB-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.73
Rot. Bonds4

About 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid (PubChem CID 3145614) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
PubChem CID3145614
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H11F3N2O2S/c1-8(12(20)21)22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-8H,1H3,(H,20,21)
InChIKeyWUJPUDGNAYCPGB-UHFFFAOYSA-N
XLogP3.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid (CID 3145614) is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The InChIKey is WUJPUDGNAYCPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-8(12(20)21)22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-8H,1H3,(H,20,21).
What are the key properties of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 3145614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).