6-amino-1-benzyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229938
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c(=O)n(c(=O)cc1N)C)Cc1ccccc1
• Canonical SMILES: Cn1c(=O)cc(n(c1=O)Cc1ccccc1)N
• InChI: InChI=1S/C12H13N3O2/c1-14-11(16)7-10(13)15(12(14)17)8-9-5-3-2-4-6-9/h2-7H,8,13H2,1H3
• InChIKey: KXLNUNZSPLVKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-3-methylpyrimidine-2,4-dione
• Synonyms: 6-Amino-1-benzyl-3-methyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 53681-51-9
• MDL Number: MFCD03480188
• PubChem SID: 164285848
• PubChem CID: 1649246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8137782
• LogD (pH = 7.4): 0.81531525
• Log P: 0.8153349
• Molar Refractivity: 73.3113 cm^3
• Polarizability: 23.971119 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%