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

• ChemBase ID: 229980
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(=O)n(c(=O)cc1N)CC)Cc1ccccc1
• Canonical SMILES: CCn1c(=O)cc(n(c1=O)Cc1ccccc1)N
• InChI: InChI=1S/C13H15N3O2/c1-2-15-12(17)8-11(14)16(13(15)18)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
• InChIKey: IXGULWUJEXSUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03658006
• PubChem SID: 164285890
• PubChem CID: 1649247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1705928
• LogD (pH = 7.4): 1.1721233
• Log P: 1.1721429
• Molar Refractivity: 78.0599 cm^3
• Polarizability: 25.80775 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%