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

• ChemBase ID: 62638
• Molecular Formular: C12H19IN4
• Molecular Mass: 346.21053
• Monoisotopic Mass: 346.06544463
• SMILES: n1c(ncc(c1C1CCN(CC1)C)I)N(C)C
• Canonical SMILES: CN1CCC(CC1)c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C12H19IN4/c1-16(2)12-14-8-10(13)11(15-12)9-4-6-17(3)7-5-9/h8-9H,4-7H2,1-3H3
• InChIKey: JWWBZFSRMBBUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621965
• PubChem SID: 162028377
• PubChem CID: 66509610

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96501
• LogD (pH = 7.4): 2.2631161
• Log P: 2.3835058
• Molar Refractivity: 80.7772 cm^3
• Polarizability: 30.249187 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