2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid

C24H18N2O2S — CID 3065173

IUPAC2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H18N2O2S/c27-23(28)22(19-14-8-3-9-15-19)29-24-25-20(17-10-4-1-5-11-17)16-21(26-24)18-12-6-2-7-13-18/h1-16,22H,(H,27,28)
InChIKeyUOCSVAUOPSJADG-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.73
Rot. Bonds6

About 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid

2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 3065173) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID3065173
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H18N2O2S/c27-23(28)22(19-14-8-3-9-15-19)29-24-25-20(17-10-4-1-5-11-17)16-21(26-24)18-12-6-2-7-13-18/h1-16,22H,(H,27,28)
InChIKeyUOCSVAUOPSJADG-UHFFFAOYSA-N
XLogP5.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid (CID 3065173) is 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid is O=C(O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is UOCSVAUOPSJADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c27-23(28)22(19-14-8-3-9-15-19)29-24-25-20(17-10-4-1-5-11-17)16-21(26-24)18-12-6-2-7-13-18/h1-16,22H,(H,27,28).
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 398.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 3065173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).