5-amino-2,3,4,5-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 291633
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: NC1C=NC(=O)NC1=O
• Canonical SMILES: NC1C=NC(=O)NC1=O
• InChI: InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1-2H,5H2,(H,7,8,9)
• InChIKey: QJWJHAUWIGEUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 932-52-5
• MDL Number: MFCD00006025
• PubChem SID: 180677164
• PubChem CID: 72206609

CALCULATED PROPERTIES

• Acid pKa: 10.449341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1502454
• LogD (pH = 7.4): -1.88919
• Log P: -1.8841988
• Molar Refractivity: 28.08 cm^3
• Polarizability: 11.040546 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%