2-hydrazinyl-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115516
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1c([nH]c(=O)cc1C(C)C)NN
• Canonical SMILES: NNc1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C7H12N4O/c1-4(2)5-3-6(12)10-7(9-5)11-8/h3-4H,8H2,1-2H3,(H2,9,10,11,12)
• InChIKey: SCZOHWHNPCHKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-hydrazinyl-6-isopropyl-3H-pyrimidin-4-one
• Synonyms: 2-hydrazino-6-isopropylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD16631650
• PubChem SID: 162100865
• PubChem CID: 33677615

CALCULATED PROPERTIES

• Acid pKa: 11.201316
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.048115313
• LogD (pH = 7.4): 0.07070644
• Log P: 0.07246275
• Molar Refractivity: 57.9401 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: -0.464

Product Information

• Purity: 95+%