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

• ChemBase ID: 234761
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: c1(n(c(=O)[nH]c(=O)c1N(C)C)C)N
• Canonical SMILES: CN(c1c(=O)[nH]c(=O)n(c1N)C)C
• InChI: InChI=1S/C7H12N4O2/c1-10(2)4-5(8)11(3)7(13)9-6(4)12/h8H2,1-3H3,(H,9,12,13)
• InChIKey: WYLHRNPUYIFLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(dimethylamino)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(dimethylamino)-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-(dimethylamino)-1-methylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 14094-38-3
• MDL Number: MFCD06356461
• PubChem SID: 164290671
• PubChem CID: 2497433

CALCULATED PROPERTIES

• Acid pKa: 9.432717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.229149
• LogD (pH = 7.4): -1.2055253
• Log P: -1.2011912
• Molar Refractivity: 57.4962 cm^3
• Polarizability: 17.44548 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.961

Product Information

• Purity: 95%