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

• ChemBase ID: 60895
• Molecular Formular: C12H12ClN5O
• Molecular Mass: 277.70958
• Monoisotopic Mass: 277.07303771
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1c(Cl)cccc1
• Canonical SMILES: N=C(Nc1ccccc1Cl)Nc1[nH]c(C)cc(=O)n1
• InChI: InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-5-3-2-4-8(9)13/h2-6H,1H3,(H4,14,15,16,17,18,19)
• InChIKey: OHDLATVYLRNVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103553
• PubChem SID: 162026636
• PubChem CID: 56760841

CALCULATED PROPERTIES

• Acid pKa: 8.774314
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.49515504
• LogD (pH = 7.4): 0.9673056
• Log P: 1.299654
• Molar Refractivity: 85.62 cm^3
• Polarizability: 27.26249 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