1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-[(4-methylphenyl)methyl]guanidine

• ChemBase ID: 60899
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)NCc1ccc(cc1)C
• Canonical SMILES: N=C(Nc1[nH]c(C)cc(=O)n1)NCc1ccc(cc1)C
• InChI: InChI=1S/C14H17N5O/c1-9-3-5-11(6-4-9)8-16-13(15)19-14-17-10(2)7-12(20)18-14/h3-7H,8H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: XTLMMJBTIMJMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103557
• PubChem SID: 162026640
• PubChem CID: 56760842

CALCULATED PROPERTIES

• Acid pKa: 6.6836543
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0442421
• LogD (pH = 7.4): -0.9511974
• Log P: 0.99900854
• Molar Refractivity: 88.9106 cm^3
• Polarizability: 28.949226 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