2-ethyl-6-hydroxy-5-nitro-4,5-dihydropyrimidin-4-one

• ChemBase ID: 292822
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: CCC1=NC(=O)C(C(=N1)O)[N+](=O)[O-]
• Canonical SMILES: CCC1=NC(=O)C(C(=N1)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c1-2-3-7-5(10)4(9(12)13)6(11)8-3/h4H,2H2,1H3,(H,7,8,10,11)
• InChIKey: PKSJCRYSYZSLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-hydroxy-5-nitro-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-6-hydroxy-5-nitro-5H-pyrimidin-4-one
• Synonyms: 2-Ethyl-6-hydroxy-5-nitropyrimidin-4(3H)-one

Database IDs

• CAS Number: 6237-99-6
• PubChem SID: 180678353
• PubChem CID: 73994938

CALCULATED PROPERTIES

• Acid pKa: 1.4263716
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.1164513
• LogD (pH = 7.4): -6.797018
• Log P: -0.41034946
• Molar Refractivity: 38.9641 cm^3
• Polarizability: 15.222708 Å^3
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%