N-(4,6-dimethylpyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

• ChemBase ID: 61241
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1c(nc(nc1C)NC(=N)N1CCc2c(C1)cccc2)C
• Canonical SMILES: N=C(N1CCc2c(C1)cccc2)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H19N5/c1-11-9-12(2)19-16(18-11)20-15(17)21-8-7-13-5-3-4-6-14(13)10-21/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,19,20)
• InChIKey: LDZFOFPMHWIWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethylpyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
• IUPAC Traditional name: N-(4,6-dimethylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboximidamide

Database IDs

• MDL Number: MFCD01872401
• PubChem SID: 162026982
• PubChem CID: 9594427

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.03000462
• LogD (pH = 7.4): 1.404387
• Log P: 2.269202
• Molar Refractivity: 95.9766 cm^3
• Polarizability: 31.215242 Å^3
• Polar Surface Area: 64.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false