3-(4-chlorophenyl)-1-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine

• ChemBase ID: 74415
• Molecular Formular: C12H12ClN5O
• Molecular Mass: 277.70958
• Monoisotopic Mass: 277.07303771
• SMILES: n1c(nc(cc1O)C)NC(=N)Nc1ccc(cc1)Cl
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)
• InChIKey: NBQWRVCOQQZQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(4-hydroxy-6-methylpyrimidin-2-yl)guanidine
• Synonyms: N-(4-Chlorophenyl)-N-(4-hydroxy-6-methylpyrimidin-2-yl)guanide

Database IDs

• CAS Number: 5429-13-0
• MDL Number: MFCD00268926
• PubChem SID: 162039334
• PubChem CID: 9561068

CALCULATED PROPERTIES

• Acid pKa: 13.013834
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.4222825
• LogD (pH = 7.4): 2.9015043
• Log P: 2.9128995
• Molar Refractivity: 86.8258 cm^3
• Polarizability: 27.249569 Å^3
• Polar Surface Area: 93.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true