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

• ChemBase ID: 3469
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: Nc1c(N)c(=O)[nH]c(=O)[nH]1
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1N
• InChI: InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
• InChIKey: BBTNLADSUVOPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32014-70-3
• PubChem SID: 46506688; 160966908
• PubChem CID: 76726

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.52
• LOG S: -1.01
• Solubility (Water): 1.38e+01 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB03826

Drug information: experimental