4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid

C20H18N2O2S — CID 118724370

IUPAC4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
SMILESCc1cc(-c2ccccc2)nc(SCCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H18N2O2S/c1-14-13-18(16-5-3-2-4-6-16)22-20(21-14)25-12-11-15-7-9-17(10-8-15)19(23)24/h2-10,13H,11-12H2,1H3,(H,23,24)
InChIKeyVVJNIVZIXOBOIQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.49
Rot. Bonds6

About 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid

4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid (PubChem CID 118724370) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
PubChem CID118724370
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
SMILESCc1cc(-c2ccccc2)nc(SCCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H18N2O2S/c1-14-13-18(16-5-3-2-4-6-16)22-20(21-14)25-12-11-15-7-9-17(10-8-15)19(23)24/h2-10,13H,11-12H2,1H3,(H,23,24)
InChIKeyVVJNIVZIXOBOIQ-UHFFFAOYSA-N
XLogP4.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid (CID 118724370) is 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid is Cc1cc(-c2ccccc2)nc(SCCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid?
The InChIKey is VVJNIVZIXOBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14-13-18(16-5-3-2-4-6-16)22-20(21-14)25-12-11-15-7-9-17(10-8-15)19(23)24/h2-10,13H,11-12H2,1H3,(H,23,24).
What are the key properties of 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid?
4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid has a molecular weight of 350.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid is sourced from PubChem (CID 118724370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).