(2E)-N-(4,6-dimethylpyrimidin-2-yl)-octahydro-1H-1,3-benzodiazol-2-imine

• ChemBase ID: 60804
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: C\1(=N\c2nc(cc(n2)C)C)/NC2C(N1)CCCC2
• Canonical SMILES: Cc1nc(/N=C/2\NC3C(N2)CCCC3)nc(c1)C
• InChI: InChI=1S/C13H19N5/c1-8-7-9(2)15-12(14-8)18-13-16-10-5-3-4-6-11(10)17-13/h7,10-11H,3-6H2,1-2H3,(H2,14,15,16,17,18)
• InChIKey: KIPAFZNQLYQZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4,6-dimethylpyrimidin-2-yl)-octahydro-1H-1,3-benzodiazol-2-imine
• IUPAC Traditional name: (2E)-N-(4,6-dimethylpyrimidin-2-yl)-octahydro-1,3-benzodiazol-2-imine
• Synonyms: 4,6-Dimethyl-N-(octahydro-2H-benzimidazol-2-ylidene)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD19103531
• PubChem SID: 162026545
• PubChem CID: 2945459

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13978185
• LogD (pH = 7.4): 0.38575017
• Log P: 1.2617701
• Molar Refractivity: 71.5893 cm^3
• Polarizability: 26.493502 Å^3
• Polar Surface Area: 62.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false