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

• ChemBase ID: 124808
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)c1ccccc1
• Canonical SMILES: O=Nc1c(=O)[nH]c(=O)n(c1N)c1ccccc1
• InChI: InChI=1S/C10H8N4O3/c11-8-7(13-17)9(15)12-10(16)14(8)6-4-2-1-3-5-6/h1-5H,11H2,(H,12,15,16)
• InChIKey: IBMYBOXVWGXKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219161
• PubChem CID: 4457486

CALCULATED PROPERTIES

• Acid pKa: 8.56639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22533529
• LogD (pH = 7.4): 0.19739969
• Log P: 0.22570363
• Molar Refractivity: 67.1253 cm^3
• Polarizability: 21.423405 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true