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

• ChemBase ID: 61214
• Molecular Formular: C14H16ClN5
• Molecular Mass: 289.76334
• Monoisotopic Mass: 289.10942322
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cccc(c1C)Cl)C
• Canonical SMILES: N=C(Nc1cccc(c1C)Cl)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H16ClN5/c1-8-7-9(2)18-14(17-8)20-13(16)19-12-6-4-5-11(15)10(12)3/h4-7H,1-3H3,(H3,16,17,18,19,20)
• InChIKey: QQHOHLSJMFXUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103644
• PubChem SID: 162026955
• PubChem CID: 56760904

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.582014
• LogD (pH = 7.4): 3.246002
• Log P: 3.2667987
• Molar Refractivity: 94.1641 cm^3
• Polarizability: 30.139278 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