5-amino-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 239175
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: [nH]1c(=O)n(cc(c1=O)N)C
• Canonical SMILES: Nc1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C5H7N3O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,6H2,1H3,(H,7,9,10)
• InChIKey: KKKKQVZKEFWOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-amino-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-amino-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD18888746
• PubChem SID: 164295085
• PubChem CID: 265774

CALCULATED PROPERTIES

• Acid pKa: 9.539298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5156595
• LogD (pH = 7.4): -1.5187242
• Log P: -1.5156202
• Molar Refractivity: 34.4909 cm^3
• Polarizability: 12.646898 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.327

Product Information

• Purity: 95%