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

• ChemBase ID: 60886
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=N)Nc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C14H17N5O/c1-3-10-4-6-11(7-5-10)17-13(15)19-14-16-9(2)8-12(20)18-14/h4-8H,3H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: LOZPHVODHQRACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103546
• PubChem SID: 162026627
• PubChem CID: 56760840

CALCULATED PROPERTIES

• Acid pKa: 6.702231
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3650437
• LogD (pH = 7.4): 0.6255096
• Log P: 1.6235964
• Molar Refractivity: 90.4574 cm^3
• Polarizability: 28.950197 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false