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

• ChemBase ID: 62648
• Molecular Formular: C12H19IN4
• Molecular Mass: 346.21053
• Monoisotopic Mass: 346.06544463
• SMILES: n1c(C2N(C)CCCC2)c(cnc1N(C)C)I
• Canonical SMILES: CN1CCCCC1c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C12H19IN4/c1-16(2)12-14-8-9(13)11(15-12)10-6-4-5-7-17(10)3/h8,10H,4-7H2,1-3H3
• InChIKey: MAZQBOXCYLYCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621963
• PubChem SID: 162028387
• PubChem CID: 66509608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2109725
• LogD (pH = 7.4): 2.8326771
• Log P: 2.8507009
• Molar Refractivity: 80.3672 cm^3
• Polarizability: 30.318638 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