6-amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229928
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC)N)Cc1ccccc1
• Canonical SMILES: CCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C13H16N4O2/c1-2-15-10-11(14)17(13(19)16-12(10)18)8-9-6-4-3-5-7-9/h3-7,15H,2,8,14H2,1H3,(H,16,18,19)
• InChIKey: DHIDSSFRXLUFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-5-(ethylamino)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-benzyl-5-ethylamino-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03966870
• PubChem SID: 164285838
• PubChem CID: 2392273

CALCULATED PROPERTIES

• Acid pKa: 9.723246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.49581197
• LogD (pH = 7.4): 0.49499184
• Log P: 0.49704194
• Molar Refractivity: 81.5627 cm^3
• Polarizability: 26.955307 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%