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

• ChemBase ID: 79794
• Molecular Formular: C4H7ClN4O2
• Molecular Mass: 178.57698
• Monoisotopic Mass: 178.02575316
• SMILES: [nH]1c(c(N)c(=O)[nH]c1=O)N.Cl
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1N.Cl
• InChI: InChI=1S/C4H6N4O2.ClH/c5-1-2(6)7-4(10)8-3(1)9;/h5H2,(H4,6,7,8,9,10);1H
• InChIKey: VHMLWEBEDKTKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: @5,6-diaminouracil hydrochloride; 5,6-diaminouracil hydrochloride
• Synonyms: 5,6-Diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride; 5,6-Diamino-2,4-dihydroxypyrimidine hydrochloride; 5,6-Diaminouracil hydrochloride; 4,5-Diaminouracil, Hydrochloride Salt; 5,6-Diamino-2,4-dihydroxypyrimidine, Hydrochloride Salt

Database IDs

• CAS Number: 3240-72-0
• MDL Number: MFCD00035307
• PubChem SID: 162044557
• PubChem CID: 76725

CALCULATED PROPERTIES

• Acid pKa: 9.420796
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2410038
• LogD (pH = 7.4): -2.2445748
• Log P: -2.2404957
• Molar Refractivity: 42.5302 cm^3
• Polarizability: 12.013431 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Yellow-Green Solid
• Melting Point: >250°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant