6-amino-1-methyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 160302
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: [nH]1c(=O)n(c(c(c1=O)NC)N)C
• Canonical SMILES: Cn1c(N)c(NC)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H10N4O2/c1-8-3-4(7)10(2)6(12)9-5(3)11/h8H,7H2,1-2H3,(H,9,11,12)
• InChIKey: VCMTXXSJNFBMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-methyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-methyl-5-(methylamino)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-methyl-5-(methylamino)-2,4(1H,3H)-pyrimidinedione; 6-Amino-1-methyl-5-(methylamino)uracil

Database IDs

• CAS Number: 55441-70-8
• PubChem SID: 162254437
• PubChem CID: 4133025

CALCULATED PROPERTIES

• Acid pKa: 9.439578
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5855037
• LogD (pH = 7.4): -1.5881562
• Log P: -1.5842391
• Molar Refractivity: 52.2015 cm^3
• Polarizability: 15.628333 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: White Solid
• Melting Point: >300°C

REFERENCES

• Mueller, C., et al.: J. Med. Chem., 45, 3440 (2002)