1-(4-amino-6-methylpyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 114564
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: c1(nc(cc(n1)C)N)N1CCC(C(=O)N)CC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C11H17N5O/c1-7-6-9(12)15-11(14-7)16-4-2-8(3-5-16)10(13)17/h6,8H,2-5H2,1H3,(H2,13,17)(H2,12,14,15)
• InChIKey: PGMIORQSTQRWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(4-amino-6-methylpyrimidin-2-yl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 162106965
• PubChem CID: 56724723

CALCULATED PROPERTIES

• Polarizability: 24.140453 Å^3
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8078709
• LogD (pH = 7.4): -0.59327996
• Log P: -3.64887E-4
• Molar Refractivity: 66.9064 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: -0.911

Product Information

• Purity: 95+%