2-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]pyrimidine

• ChemBase ID: 176768
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: c1ccnc(n1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
• InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]pyrimidine
• Synonyms: 1-(2-Pyrimidinyl)piperazine-d8; 2-Piperazinopyrimidine-d8; 4-(2-Pyrimidinyl)piperazine-d8; CM 56324H-d8; MJ 13653-d8; N-2-Pyrimidinylpiperazine-d8; PmP-d8; 1-PP-d8; 2-(1-Piperazinyl)pyrimidine-d8

Database IDs

• CAS Number: 1309283-31-5
• PubChem SID: 164232678
• PubChem CID: 71751687

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.614039
• LogD (pH = 7.4): -1.0065413
• Log P: 0.30063698
• Molar Refractivity: 47.8523 cm^3
• Polarizability: 17.842026 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P481302

Labelled 2-(1-Piperazinyl)pyrimidine, the major metabolite of Tandospirone (T006430).

REFERENCES

• Goa, K., et al.: Drugs, 32, 114 (1986)
• Lamberg, T., et al.: Clin. Pharmacol. Ther., 63, 640 (1986)
• Niwa, T., et al.: Biol. Pharm. Bull 28, 1711 (1986)
• Natsui, K., et al.: Eur. J. Drug Metab. Pharmacokinet., 32, 233 (1986)