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

• ChemBase ID: 60891
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)C(C)C
• Canonical SMILES: N=C(Nc1nc(=O)cc([nH]1)C)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H19N5O/c1-9(2)11-4-6-12(7-5-11)18-14(16)20-15-17-10(3)8-13(21)19-15/h4-9H,1-3H3,(H4,16,17,18,19,20,21)
• InChIKey: NTQPRJPJZJGSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103550
• PubChem SID: 162026632
• PubChem CID: 16423836

CALCULATED PROPERTIES

• Acid pKa: 6.699987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.06987798
• LogD (pH = 7.4): 0.969568
• Log P: 1.9104366
• Molar Refractivity: 95.006 cm^3
• Polarizability: 30.788607 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