6-amino-5-nitroso-1-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124809
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)CCc1ccccc1
• Canonical SMILES: O=Nc1c(=O)[nH]c(=O)n(c1N)CCc1ccccc1
• InChI: InChI=1S/C12H12N4O3/c13-10-9(15-19)11(17)14-12(18)16(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H,14,17,18)
• InChIKey: XRHKHNKSXPQOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219162
• PubChem CID: 21958731

CALCULATED PROPERTIES

• Acid pKa: 9.094357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58076304
• LogD (pH = 7.4): 0.5722884
• Log P: 0.5808795
• Molar Refractivity: 76.7153 cm^3
• Polarizability: 25.085182 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true