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

• ChemBase ID: 165784
• Molecular Formular: C19H26ClN5O2
• Molecular Mass: 391.89504
• Monoisotopic Mass: 391.17750278
• SMILES: c1cc(c(cc1)N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C)Cl
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H26ClN5O2/c1-22-17(14-18(26)23(2)19(22)27)21-8-5-9-24-10-12-25(13-11-24)16-7-4-3-6-15(16)20/h3-4,6-7,14,21H,5,8-13H2,1-2H3
• InChIKey: VYRAHJGSHMDYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[4-(2-chlorophenyl)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-({3-[4-(2-chlorophenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-[[3-[4-(2-Chlorophenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 2-Demethoxy-2-chloro Urapidil

Database IDs

• CAS Number: 34661-73-9
• PubChem SID: 162259917
• PubChem CID: 71315389

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17709081
• LogD (pH = 7.4): 1.5109003
• Log P: 1.9443309
• Molar Refractivity: 117.7112 cm^3
• Polarizability: 40.68626 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231125

2-Demethoxy-2-chloro Urapidil is an impurity of Urapidil (U815400).

REFERENCES

• Kubota, K., et al.: Bioorg. Med. Chem. Lett., 19, 2766 (2009)