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

• ChemBase ID: 60888
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=N)Nc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C14H17N5O2/c1-3-21-11-6-4-10(5-7-11)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: RIAVPHCURYOCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103548
• PubChem SID: 162026629
• PubChem CID: 5729007

CALCULATED PROPERTIES

• Acid pKa: 8.298562
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.1035737
• LogD (pH = 7.4): -0.0024858334
• Log P: 0.78873825
• Molar Refractivity: 92.027 cm^3
• Polarizability: 29.721434 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