2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid

C18H14N2O2S — CID 624189

IUPAC2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C18H14N2O2S/c21-17(22)12-23-18-19-15(13-7-3-1-4-8-13)11-16(20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,21,22)
InChIKeyHNDJKKMMGOVARH-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.99
Rot. Bonds5

About 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid

2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 624189) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID624189
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C18H14N2O2S/c21-17(22)12-23-18-19-15(13-7-3-1-4-8-13)11-16(20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,21,22)
InChIKeyHNDJKKMMGOVARH-UHFFFAOYSA-N
XLogP3.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.99
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)sulfanylacetic acid?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid (CID 624189) is 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid is O=C(O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is HNDJKKMMGOVARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-17(22)12-23-18-19-15(13-7-3-1-4-8-13)11-16(20-18)14-9-5-2-6-10-14/h1-11H,12H2,(H,21,22).
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid?
2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 322.39 g/mol, XLogP of 3.99, 5 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)sulfanylacetic acid is sourced from PubChem (CID 624189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).