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

• ChemBase ID: 60037
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)C
• Canonical SMILES: O=c1[nH]c(=O)c(c(n1C)N)N
• InChI: InChI=1S/C5H8N4O2/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11)
• InChIKey: PSIJQVXIJHUQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5,6-Diamino-1-methylpyrimidine-2,4(1H,3H)-dione; 5,6-Diamino-1-methyluracil

Database IDs

• CAS Number: 6972-82-3
• MDL Number: MFCD00091924
• PubChem SID: 162025778
• PubChem CID: 157184

CALCULATED PROPERTIES

• Acid pKa: 8.44645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.017305
• LogD (pH = 7.4): -2.053744
• Log P: -2.0168195
• Molar Refractivity: 47.4269 cm^3
• Polarizability: 13.817019 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%