4-(piperidin-4-yl)-2-(propan-2-yl)pyrimidine dihydrochloride

• ChemBase ID: 241480
• Molecular Formular: C12H21Cl2N3
• Molecular Mass: 278.22124
• Monoisotopic Mass: 277.11125305
• SMILES: n1c(nccc1C1CCNCC1)C(C)C.Cl.Cl
• Canonical SMILES: CC(c1nccc(n1)C1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C12H19N3.2ClH/c1-9(2)12-14-8-5-11(15-12)10-3-6-13-7-4-10;;/h5,8-10,13H,3-4,6-7H2,1-2H3;2*1H
• InChIKey: JARRRWNMNRYYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)-2-(propan-2-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 2-isopropyl-4-(piperidin-4-yl)pyrimidine dihydrochloride
• Synonyms: 4-(piperidin-4-yl)-2-(propan-2-yl)pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD22421884
• PubChem SID: 164297390
• PubChem CID: 71756796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3778471
• LogD (pH = 7.4): -0.5326738
• Log P: 1.9573116
• Molar Refractivity: 61.5712 cm^3
• Polarizability: 23.91685 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%