(Z)-N'-hydroxy-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboximidamide

• ChemBase ID: 101629
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n1(c(=O)n(cc(c1=O)/C(=N/O)/N)c1ccccc1)C
• Canonical SMILES: O/N=C(/c1cn(c2ccccc2)c(=O)n(c1=O)C)\N
• InChI: InChI=1S/C12H12N4O3/c1-15-11(17)9(10(13)14-19)7-16(12(15)18)8-5-3-2-4-6-8/h2-7,19H,1H3,(H2,13,14)
• InChIKey: XCIUMEGGMGUOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carboximidamide
• Synonyms: N'-hydroxy-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboximidamide

Database IDs

• CAS Number: 499769-98-1
• MDL Number: MFCD01566482
• PubChem SID: 162088231
• PubChem CID: 9584469

CALCULATED PROPERTIES

• Acid pKa: 9.617923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.096740454
• LogD (pH = 7.4): 0.09435237
• Log P: 0.096966505
• Molar Refractivity: 67.3806 cm^3
• Polarizability: 25.429758 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%