5-iodo-N,N-dimethyl-4-(1-methylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 62647
• Molecular Formular: C12H19IN4
• Molecular Mass: 346.21053
• Monoisotopic Mass: 346.06544463
• SMILES: n1c(ncc(c1C1CN(CCC1)C)I)N(C)C
• Canonical SMILES: CN1CCCC(C1)c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C12H19IN4/c1-16(2)12-14-7-10(13)11(15-12)9-5-4-6-17(3)8-9/h7,9H,4-6,8H2,1-3H3
• InChIKey: BZWJIPILGXGUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621964
• PubChem SID: 162028386
• PubChem CID: 66509609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1486602
• LogD (pH = 7.4): 2.42583
• Log P: 2.5394132
• Molar Refractivity: 80.6232 cm^3
• Polarizability: 30.248835 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false