6-amino-1-benzyl-5-[(oxolan-2-ylmethyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229920
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC1OCCC1)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)c(c(n1Cc1ccccc1)N)NCC1CCCO1
• InChI: InChI=1S/C16H20N4O3/c17-14-13(18-9-12-7-4-8-23-12)15(21)19-16(22)20(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10,17H2,(H,19,21,22)
• InChIKey: NWLKCGNIXRBJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-5-[(oxolan-2-ylmethyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-benzyl-5-[(oxolan-2-ylmethyl)amino]-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-benzyl-5-[(tetrahydro-furan-2-ylmethyl)-amino]-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03965861
• PubChem SID: 164285830
• PubChem CID: 5017987

CALCULATED PROPERTIES

• Acid pKa: 9.722776
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55815035
• LogD (pH = 7.4): 0.55677783
• Log P: 0.558823
• Molar Refractivity: 95.0688 cm^3
• Polarizability: 32.46009 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%