5,6-diamino-1-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124934
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1N)N)c1ccccc1
• InChI: InChI=1S/C10H10N4O2/c11-7-8(12)14(10(16)13-9(7)15)6-4-2-1-3-5-6/h1-5H,11-12H2,(H,13,15,16)
• InChIKey: QJZONLGVDUWPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219287
• PubChem CID: 12681682

CALCULATED PROPERTIES

• Acid pKa: 8.910583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.359029
• LogD (pH = 7.4): -0.37190863
• Log P: -0.3588611
• Molar Refractivity: 67.2045 cm^3
• Polarizability: 21.444265 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true