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

• ChemBase ID: 115105
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: [nH]1c(=O)c(c(nc1NN)C)CC
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)NN
• InChI: InChI=1S/C7H12N4O/c1-3-5-4(2)9-7(11-8)10-6(5)12/h3,8H2,1-2H3,(H2,9,10,11,12)
• InChIKey: LEXGLLVCLXASKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19201359
• PubChem SID: 162100049
• PubChem CID: 12662887

CALCULATED PROPERTIES

• Acid pKa: 11.152631
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.086284354
• LogD (pH = 7.4): 0.023458213
• Log P: 0.025086684
• Molar Refractivity: 57.9026 cm^3
• Polarizability: 17.17847 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.577

Product Information

• Purity: 95+%