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

• ChemBase ID: 61225
• Molecular Formular: C13H14BrN5
• Molecular Mass: 320.18776
• Monoisotopic Mass: 319.04325747
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(cc1)Br)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)Br
• InChI: InChI=1S/C13H14BrN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)
• InChIKey: OUUHFKCLPVNXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01543005
• PubChem SID: 162026966
• PubChem CID: 5726579

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.227509
• LogD (pH = 7.4): 2.8969398
• Log P: 2.9180853
• Molar Refractivity: 91.9409 cm^3
• Polarizability: 29.2854 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