4,6-dimethyl-N-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]pyrimidin-2-amine

• ChemBase ID: 62341
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(nc(c1)C)C1NCCC1
• Canonical SMILES: Cc1cc(Nc2nc(C)cc(n2)C)cc(n1)C1CCCN1
• InChI: InChI=1S/C16H21N5/c1-10-7-11(2)20-16(19-10)21-13-8-12(3)18-15(9-13)14-5-4-6-17-14/h7-9,14,17H,4-6H2,1-3H3,(H,18,19,20,21)
• InChIKey: YOHMWZMDAIAJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-[2-methyl-6-(pyrrolidin-2-yl)pyridin-4-yl]pyrimidin-2-amine
• Synonyms: (4,6-Dimethyl-pyrimidin-2-yl)-(2-methyl-6-pyrrolidin-2-yl-pyridin-4-yl)-amine

Database IDs

• MDL Number: MFCD21605930
• PubChem SID: 162028080
• PubChem CID: 66509342

CALCULATED PROPERTIES

• Molar Refractivity: 82.7842 cm^3
• Polarizability: 31.819918 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.795381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6878282
• LogD (pH = 7.4): -0.39103124
• Log P: 1.6024598

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false