2-amino-1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase ID: 108961
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: NC1=NC(=O)CC(=O)N1
• Canonical SMILES: O=C1CC(=O)N=C(N1)N
• InChI: InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H2,(H3,5,6,7,8,9)
• InChIKey: BTYNVOQLMBUUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 2-amino-1,5-dihydropyrimidine-4,6-dione
• Synonyms: 2-AMINO-4,6-DIHYDROXYPYRIMIDINE; 2-amino-1,4,5,6-tetrahydropyrimidine-4,6-dione

Database IDs

• CAS Number: 4425-67-6
• MDL Number: MFCD00210751
• PubChem SID: 162096124
• PubChem CID: 78146

CALCULATED PROPERTIES

• Acid pKa: 6.7521234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6770636
• LogD (pH = 7.4): -2.3880856
• Log P: -1.6533183
• Molar Refractivity: 27.954 cm^3
• Polarizability: 10.691607 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.776

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05209360

MP Biomedicals Rare Chemical collection