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

• ChemBase ID: 60897
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)NC1CCCCC1
• Canonical SMILES: N=C(Nc1nc(=O)cc([nH]1)C)NC1CCCCC1
• InChI: InChI=1S/C12H19N5O/c1-8-7-10(18)16-12(14-8)17-11(13)15-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H4,13,14,15,16,17,18)
• InChIKey: VOOTVNIUXKUGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103555
• PubChem SID: 162026638
• PubChem CID: 17132391

CALCULATED PROPERTIES

• Acid pKa: 6.687337
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.4836302
• LogD (pH = 7.4): -1.4395471
• Log P: 0.5610513
• Molar Refractivity: 80.271 cm^3
• Polarizability: 26.09045 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