2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid

C13H13N3O2S — CID 13054265

IUPAC2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid
SMILESCSc1nccc(Nc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O2S/c1-19-13-14-7-6-11(16-13)15-10-4-2-9(3-5-10)8-12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPUVVIQLPAWDOLU-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid

2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 13054265) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID13054265
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid
SMILESCSc1nccc(Nc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O2S/c1-19-13-14-7-6-11(16-13)15-10-4-2-9(3-5-10)8-12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPUVVIQLPAWDOLU-UHFFFAOYSA-N
XLogP2.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic 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-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid (CID 13054265) is 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid is CSc1nccc(Nc2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is PUVVIQLPAWDOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-19-13-14-7-6-11(16-13)15-10-4-2-9(3-5-10)8-12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylsulfanylpyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 13054265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).