4-[(E)-2-phenylethenyl]pyrimidin-2-amine

• ChemBase ID: 178102
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c1(nccc(n1)/C=C/c1ccccc1)N
• Canonical SMILES: Nc1nccc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C12H11N3/c13-12-14-9-8-11(15-12)7-6-10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)/b7-6+
• InChIKey: LNUXNUNUGIHCPA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-phenylethenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[(E)-2-phenylethenyl]pyrimidin-2-amine
• Synonyms: (E)-4-(2-Phenylethenyl)-2-pyrimidinamine; TCN 238

Database IDs

• CAS Number: 125404-04-8
• PubChem SID: 164234012
• PubChem CID: 46911068

CALCULATED PROPERTIES

• Acid pKa: 16.59934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4535055
• LogD (pH = 7.4): 2.472845
• Log P: 2.4730976
• Molar Refractivity: 62.3764 cm^3
• Polarizability: 22.88106 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T012600

TCN 238 allosteric modulator of the mGlu4 receptor. TCN 238 may be useful in the treatment of motor dysfunction and in the treatment of Parkinson’s disease. TCN 238 is orally bioavailable.

REFERENCES

• East, S.P. et al.: Bioorg. Med. Chem. Lett., 20, 4901 (2010)