4-benzyl-N-(4,6-dimethylpyrimidin-2-yl)piperidine-1-carboximidamide

• ChemBase ID: 61244
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1c(nc(nc1C)NC(=N)N1CCC(CC1)Cc1ccccc1)C
• Canonical SMILES: N=C(N1CCC(CC1)Cc1ccccc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H25N5/c1-14-12-15(2)22-19(21-14)23-18(20)24-10-8-17(9-11-24)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H2,20,21,22,23)
• InChIKey: WFROMEGOURCVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(4,6-dimethylpyrimidin-2-yl)piperidine-1-carboximidamide
• IUPAC Traditional name: 4-benzyl-N-(4,6-dimethylpyrimidin-2-yl)piperidine-1-carboximidamide
• Synonyms: 4-Benzyl-N-(4,6-dimethylpyrimidin-2-yl)piperidine-1-carboximidamide

Database IDs

• MDL Number: MFCD03615553
• PubChem SID: 162026985
• PubChem CID: 5738379

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.96339834
• LogD (pH = 7.4): 2.3078928
• Log P: 3.2205982
• Molar Refractivity: 109.441 cm^3
• Polarizability: 36.7496 Å^3
• Polar Surface Area: 64.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false