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

C19H16N2O2S — CID 935549

IUPAC4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyQPMFXKLDLDBXFX-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.44
Rot. Bonds5

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

4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 935549) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID935549
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyQPMFXKLDLDBXFX-UHFFFAOYSA-N
XLogP4.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 935549) is 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is QPMFXKLDLDBXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 336.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 935549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).