6-amino-5-(benzylamino)-1-butyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 230792
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1ccccc1)N)CCCC
• Canonical SMILES: CCCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N4O2/c1-2-3-9-19-13(16)12(14(20)18-15(19)21)17-10-11-7-5-4-6-8-11/h4-8,17H,2-3,9-10,16H2,1H3,(H,18,20,21)
• InChIKey: BGAYUIQCNHNQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949036
• PubChem SID: 164286702
• PubChem CID: 2341173

CALCULATED PROPERTIES

• Acid pKa: 9.7310915
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4635302
• LogD (pH = 7.4): 1.4621272
• Log P: 1.464133
• Molar Refractivity: 90.6877 cm^3
• Polarizability: 30.628212 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%