5-benzyl-2-hydrazinyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 117927
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(c(=O)[nH]c(nc1C)NN)Cc1ccccc1
• Canonical SMILES: NNc1nc(C)c(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C12H14N4O/c1-8-10(7-9-5-3-2-4-6-9)11(17)15-12(14-8)16-13/h2-6H,7,13H2,1H3,(H2,14,15,16,17)
• InChIKey: YBHIHNWMGGDBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-hydrazinyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-benzyl-2-hydrazinyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-benzyl-2-hydrazino-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD16631877
• PubChem SID: 162089655
• PubChem CID: 4738538

CALCULATED PROPERTIES

• Acid pKa: 11.141944
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0579951
• LogD (pH = 7.4): 1.1574109
• Log P: 1.1588906
• Molar Refractivity: 77.9976 cm^3
• Polarizability: 24.903587 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.698

Product Information

• Purity: 95+%