5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 62660
• Molecular Formular: C14H23IN4
• Molecular Mass: 374.26369
• Monoisotopic Mass: 374.09674476
• SMILES: n1c(ncc(c1C1CN(C(C)C)CCC1)I)N(C)C
• Canonical SMILES: CC(N1CCCC(C1)c1nc(ncc1I)N(C)C)C
• InChI: InChI=1S/C14H23IN4/c1-10(2)19-7-5-6-11(9-19)13-12(15)8-16-14(17-13)18(3)4/h8,10-11H,5-7,9H2,1-4H3
• InChIKey: NBYAZLBGNSZMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)piperidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-4-(1-isopropylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
• Synonyms: [5-Iodo-4-(1-isopropyl-piperidin-3-yl)-pyrimidin-2-yl]-dimethyl-amine

Database IDs

• MDL Number: MFCD16621970
• PubChem SID: 162028399
• PubChem CID: 66509615

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6284556
• LogD (pH = 7.4): 3.1074657
• Log P: 3.3127964
• Molar Refractivity: 89.7906 cm^3
• Polarizability: 33.888203 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