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

• ChemBase ID: 60889
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1cc(c(cc1)C)C
• Canonical SMILES: N=C(Nc1[nH]c(C)cc(=O)n1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H17N5O/c1-8-4-5-11(6-9(8)2)17-13(15)19-14-16-10(3)7-12(20)18-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
• InChIKey: DUQZVTGUYXSRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103549
• PubChem SID: 162026630
• PubChem CID: 17324539

CALCULATED PROPERTIES

• Acid pKa: 6.703539
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.2954878
• LogD (pH = 7.4): 0.69978523
• Log P: 1.6924226
• Molar Refractivity: 90.8976 cm^3
• Polarizability: 28.874699 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false