6-({3-[4-(2-methoxyphenyl)(2,2,6,6-2H4)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

• ChemBase ID: 179388
• Molecular Formular: C20H30ClN5O3
• Molecular Mass: 423.9369
• Monoisotopic Mass: 423.20371753
• SMILES: c1cc(c(cc1)N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C)OC.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C.Cl
• InChI: InChI=1S/C20H29N5O3.ClH/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3;/h4-5,7-8,15,21H,6,9-14H2,1-3H3;1H
• InChIKey: KTMLZVUAXJERAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[4-(2-methoxyphenyl)(2,2,6,6-^2H₄)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 6-({3-[4-(2-methoxyphenyl)(2,2,6,6-^2H₄)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4-dione hydrochloride
• Synonyms: 6-[[3-[4-(2-Methoxyphenyl)-1-(piperazinyl-d4)]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione Hydrochloride; Urapidil-d4 Hydrochloride

Database IDs

• PubChem SID: 164235298
• PubChem CID: 71752884

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3816706
• LogD (pH = 7.4): 0.39269504
• Log P: 1.1826149
• Molar Refractivity: 119.3696 cm^3
• Polarizability: 41.32419 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - U815402

A labelled α1-Adrenergic antagonist; derivative of Uracil (U801000). Antihypertensive.

REFERENCES

• Eltze, M., et al.: Eur. J. Pharmacol., 59, 1 (1979)
• Barankay, A., et al.: Arzneim.-Forsch., 31, 849 (1979)
• Belz, G.G., et al.: Clin. Pharmacol. Ther., 37, 48 (1979)