6-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 122969
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H11N3O4/c13-10-4-11(16)14-12(17)15(10)5-7-1-2-8-9(3-7)19-6-18-8/h1-4H,5-6,13H2,(H,14,16,17)
• InChIKey: FPUIANWOPQSXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-(benzo[d][1,3]dioxol-5-ylmethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162217322
• PubChem CID: 1526906

CALCULATED PROPERTIES

• Acid pKa: 9.959982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21326111
• LogD (pH = 7.4): 0.21369098
• Log P: 0.21489231
• Molar Refractivity: 74.1815 cm^3
• Polarizability: 24.687225 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true