(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid

C14H14N2O2S — CID 735994

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCc1cc(C)nc(S[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyPGTNEQSEGPLBKE-LBPRGKRZSA-N
MW274.35 g/mol
LogP3.01
Rot. Bonds4

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

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 735994) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID735994
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCc1cc(C)nc(S[C@H](C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyPGTNEQSEGPLBKE-LBPRGKRZSA-N
XLogP3.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4,6-dimethylpyrimidin-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 (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid (CID 735994) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid is Cc1cc(C)nc(S[C@H](C(=O)O)c2ccccc2)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is PGTNEQSEGPLBKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 274.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 735994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).