1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-(4-phenoxyphenyl)guanidine

• ChemBase ID: 60890
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: N=C(Nc1nc(=O)cc([nH]1)C)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-12-11-16(24)22-18(20-12)23-17(19)21-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-11H,1H3,(H4,19,20,21,22,23,24)
• InChIKey: KJFCEDOEAVKEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-(4-phenoxyphenyl)guanidine
• IUPAC Traditional name: 1-(4-methyl-6-oxo-3H-pyrimidin-2-yl)-3-(4-phenoxyphenyl)guanidine
• Synonyms: N-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-N'-(4-phenoxyphenyl)guanidine

Database IDs

• MDL Number: MFCD03615519
• PubChem SID: 162026631
• PubChem CID: 5738300

CALCULATED PROPERTIES

• Acid pKa: 8.705157
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.66968954
• LogD (pH = 7.4): 2.165307
• Log P: 2.3484454
• Molar Refractivity: 107.056 cm^3
• Polarizability: 35.669884 Å^3
• Polar Surface Area: 98.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false