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

• ChemBase ID: 113474
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(c(=O)[nH]c(=O)cc1N)c1ccccc1
• Canonical SMILES: O=c1cc(N)n(c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15)
• InChIKey: OSEUDSKXNZLSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-phenyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-phenyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 15837-45-3
• MDL Number: MFCD00220135
• PubChem SID: 162097858
• PubChem CID: 702878

CALCULATED PROPERTIES

• Acid pKa: 9.13825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52504057
• LogD (pH = 7.4): 0.5173714
• Log P: 0.52514416
• Molar Refractivity: 63.5796 cm^3
• Polarizability: 20.289604 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.41

Product Information

• Purity: 95+%