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

• ChemBase ID: 113241
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: [nH]1c(nc(cc1=O)C)NN
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NN
• InChI: InChI=1S/C5H8N4O/c1-3-2-4(10)8-5(7-3)9-6/h2H,6H2,1H3,(H2,7,8,9,10)
• InChIKey: RFKCQKWRFAJRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-hydrazinyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-Hydrazino-6-methyl-3H-pyrimidin-4-one; 2-hydrazino-6-methyl-4(3H)-pyrimidinone

Database IDs

• CAS Number: 37893-08-6
• MDL Number: MFCD00193990; MFCD00205260
• PubChem SID: 162097805
• PubChem CID: 252038

CALCULATED PROPERTIES

• Acid pKa: 11.205162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.93373454
• LogD (pH = 7.4): -0.82863736
• Log P: -0.8150325
• Molar Refractivity: 48.9445 cm^3
• Polarizability: 13.521398 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.309

Product Information

• Purity: 95+%