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

• ChemBase ID: 61219
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(cc1)Oc1ccccc1)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-12-14(2)22-19(21-13)24-18(20)23-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-12H,1-2H3,(H3,20,21,22,23,24)
• InChIKey: UKDOXRKDPXWJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02737528
• PubChem SID: 162026960
• PubChem CID: 9601200

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4550874
• LogD (pH = 7.4): 3.6465347
• Log P: 3.6496198
• Molar Refractivity: 110.5589 cm^3
• Polarizability: 36.827705 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false