6-amino-1-benzyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124782
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)Cc1ccccc1
• Canonical SMILES: O=Nc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C11H10N4O3/c12-9-8(14-18)10(16)13-11(17)15(9)6-7-4-2-1-3-5-7/h1-5H,6,12H2,(H,13,16,17)
• InChIKey: WDVYWEYJVBNHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-5-nitroso-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-benzyl-5-nitrosopyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162219135
• PubChem CID: 3307114

CALCULATED PROPERTIES

• Acid pKa: 9.385955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29215592
• LogD (pH = 7.4): 0.2878067
• Log P: 0.2922183
• Molar Refractivity: 71.9603 cm^3
• Polarizability: 23.25827 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true