5-(phenylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 113164
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: [nH]1c(=O)c(c[nH]c1=O)Nc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1Nc1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-9-8(6-11-10(15)13-9)12-7-4-2-1-3-5-7/h1-6,12H,(H2,11,13,14,15)
• InChIKey: JGUKCLIEQQTBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(phenylamino)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-anilinopyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 4870-31-9
• MDL Number: MFCD00266548
• PubChem SID: 162098327
• PubChem CID: 309952

CALCULATED PROPERTIES

• Acid pKa: 9.514112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.33214498
• LogD (pH = 7.4): 0.32889798
• Log P: 0.33218655
• Molar Refractivity: 55.9272 cm^3
• Polarizability: 20.30619 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.333

Product Information

• Purity: 95+%