5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)piperidin-2-yl]pyrimidin-2-amine hydrochloride

• ChemBase ID: 62659
• Molecular Formular: C14H24ClIN4
• Molecular Mass: 410.72463
• Monoisotopic Mass: 410.07342247
• SMILES: n1c(C2N(C(C)C)CCCC2)c(cnc1N(C)C)I.Cl
• Canonical SMILES: CC(N1CCCCC1c1nc(ncc1I)N(C)C)C.Cl
• InChI: InChI=1S/C14H23IN4.ClH/c1-10(2)19-8-6-5-7-12(19)13-11(15)9-16-14(17-13)18(3)4;/h9-10,12H,5-8H2,1-4H3;1H
• InChIKey: ICCRVUUZNPYXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)piperidin-2-yl]pyrimidin-2-amine hydrochloride
• IUPAC Traditional name: 5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)piperidin-2-yl]pyrimidin-2-amine hydrochloride
• Synonyms: [5-Iodo-4-(1-isopropyl-piperidin-2-yl)-pyrimidin-2-yl]-dimethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD21606036
• PubChem SID: 162028398
• PubChem CID: 71298777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7022192
• LogD (pH = 7.4): 3.5855489
• Log P: 3.6240838
• Molar Refractivity: 89.5346 cm^3
• Polarizability: 33.958866 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false