2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid

C13H12N2O2S — CID 617958

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCc1ccnc(SC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-7-8-14-13(15-9)18-11(12(16)17)10-5-3-2-4-6-10/h2-8,11H,1H3,(H,16,17)
InChIKeyVUPJCTMSPPTLBN-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.70
Rot. Bonds4

About 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid

2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 617958) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID617958
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCc1ccnc(SC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O2S/c1-9-7-8-14-13(15-9)18-11(12(16)17)10-5-3-2-4-6-10/h2-8,11H,1H3,(H,16,17)
InChIKeyVUPJCTMSPPTLBN-UHFFFAOYSA-N
XLogP2.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic 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 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid (CID 617958) is 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid is Cc1ccnc(SC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is VUPJCTMSPPTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-7-8-14-13(15-9)18-11(12(16)17)10-5-3-2-4-6-10/h2-8,11H,1H3,(H,16,17).
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 260.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 617958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).