2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid

C18H11F3N2O2S — CID 1474603

IUPAC2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O2S/c19-18(20,21)12-7-4-8-13(9-12)26-16-14(17(24)25)10-22-15(23-16)11-5-2-1-3-6-11/h1-10H,(H,24,25)
InChIKeyUKOICXQVYVTYLP-UHFFFAOYSA-N
MW376.36 g/mol
LogP5.01
Rot. Bonds4

About 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid

2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid (PubChem CID 1474603) has the molecular formula C18H11F3N2O2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid
PubChem CID1474603
Molecular FormulaC18H11F3N2O2S
Molecular Weight376.36 g/mol
Exact Mass376.05
IUPAC Name2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O2S/c19-18(20,21)12-7-4-8-13(9-12)26-16-14(17(24)25)10-22-15(23-16)11-5-2-1-3-6-11/h1-10H,(H,24,25)
InChIKeyUKOICXQVYVTYLP-UHFFFAOYSA-N
XLogP5.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid (CID 1474603) is 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is UKOICXQVYVTYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O2S/c19-18(20,21)12-7-4-8-13(9-12)26-16-14(17(24)25)10-22-15(23-16)11-5-2-1-3-6-11/h1-10H,(H,24,25).
What are the key properties of 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid?
2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 376.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 1474603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).