2-(piperazin-1-yl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride

• ChemBase ID: 44727
• Molecular Formular: C13H20Cl2N6O
• Molecular Mass: 347.2435
• Monoisotopic Mass: 346.10756465
• SMILES: n1c(noc1C(C)C)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)c1ccnc(n1)N1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C13H18N6O.2ClH/c1-9(2)12-17-11(18-20-12)10-3-4-15-13(16-10)19-7-5-14-6-8-19;;/h3-4,9,14H,5-8H2,1-2H3;2*1H
• InChIKey: JWAUAXWEEYIHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride
• IUPAC Traditional name: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride
• Synonyms: 4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride; 4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD12025943
• PubChem SID: 162049490
• PubChem CID: 45588449

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75529337
• LogD (pH = 7.4): 0.9114532
• Log P: 2.2049453
• Molar Refractivity: 87.1496 cm^3
• Polarizability: 28.707792 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%