3-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase ID: 61236
• Molecular Formular: C13H14BrN5
• Molecular Mass: 320.18776
• Monoisotopic Mass: 319.04325747
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1Br)C
• Canonical SMILES: N=C(Nc1ccccc1Br)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H14BrN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-6-4-3-5-10(11)14/h3-7H,1-2H3,(H3,15,16,17,18,19)
• InChIKey: VUQGDXUZBOTLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• Synonyms: N-(2-Bromophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-guanidine

Database IDs

• MDL Number: MFCD03615544
• PubChem SID: 162026977
• PubChem CID: 5738365

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3913593
• LogD (pH = 7.4): 2.9052403
• Log P: 2.9180853
• Molar Refractivity: 91.9409 cm^3
• Polarizability: 29.290257 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false