3-(3-chloro-2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase ID: 61240
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(cc(c1OC)Cl)OC)C
• Canonical SMILES: COc1c(NC(=N)Nc2nc(C)cc(n2)C)cc(cc1Cl)OC
• InChI: InChI=1S/C15H18ClN5O2/c1-8-5-9(2)19-15(18-8)21-14(17)20-12-7-10(22-3)6-11(16)13(12)23-4/h5-7H,1-4H3,(H3,17,18,19,20,21)
• InChIKey: JQPWILQMTWJJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-(3-chloro-2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• Synonyms: N-(3-Chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)guanidine

Database IDs

• MDL Number: MFCD19103646
• PubChem SID: 162026981
• PubChem CID: 56760905

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.2887998
• LogD (pH = 7.4): 2.435795
• Log P: 2.4380348
• Molar Refractivity: 102.0493 cm^3
• Polarizability: 33.4832 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false