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

• ChemBase ID: 61217
• Molecular Formular: C14H16ClN5O
• Molecular Mass: 305.76274
• Monoisotopic Mass: 305.10433784
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1OC)Cl)C
• Canonical SMILES: COc1ccc(cc1NC(=N)Nc1nc(C)cc(n1)C)Cl
• InChI: InChI=1S/C14H16ClN5O/c1-8-6-9(2)18-14(17-8)20-13(16)19-11-7-10(15)4-5-12(11)21-3/h4-7H,1-3H3,(H3,16,17,18,19,20)
• InChIKey: PKPRNQDECQXHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02722938
• PubChem SID: 162026958
• PubChem CID: 9586762

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3323302
• LogD (pH = 7.4): 2.5911562
• Log P: 2.595706
• Molar Refractivity: 95.5861 cm^3
• Polarizability: 30.911871 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false