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

• ChemBase ID: 229884
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCC)N)Cc1ccccc1
• Canonical SMILES: CCCCNc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C15H20N4O2/c1-2-3-9-17-12-13(16)19(15(21)18-14(12)20)10-11-7-5-4-6-8-11/h4-8,17H,2-3,9-10,16H2,1H3,(H,18,20,21)
• InChIKey: GVZZVBJHHDAYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150845
• PubChem SID: 164285794
• PubChem CID: 3828480

CALCULATED PROPERTIES

• Acid pKa: 9.723201
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4624276
• LogD (pH = 7.4): 1.4620767
• Log P: 1.464133
• Molar Refractivity: 90.6877 cm^3
• Polarizability: 30.628094 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%