1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxamide

• ChemBase ID: 114593
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(C(=O)N)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C12H19N5O/c1-8-7-10(14-2)16-12(15-8)17-5-3-9(4-6-17)11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: PVGMVSLNDGMXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxamide
• Synonyms: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD21091720
• PubChem SID: 162100643
• PubChem CID: 56724747

CALCULATED PROPERTIES

• Acid pKa: 15.754388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4811512
• LogD (pH = 7.4): -0.2287716
• Log P: 0.3013392
• Molar Refractivity: 72.3998 cm^3
• Polarizability: 25.973297 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.592

Product Information

• Purity: 95+%