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

• ChemBase ID: 231301
• Molecular Formular: C13H24N4O2
• Molecular Mass: 268.35526
• Monoisotopic Mass: 268.18992603
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCCC)N)CCCC
• Canonical SMILES: CCCCCNc1c(=O)[nH]c(=O)n(c1N)CCCC
• InChI: InChI=1S/C13H24N4O2/c1-3-5-7-8-15-10-11(14)17(9-6-4-2)13(19)16-12(10)18/h15H,3-9,14H2,1-2H3,(H,16,18,19)
• InChIKey: RQEGSAIGRHEBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980988
• PubChem SID: 164287211
• PubChem CID: 2363704

CALCULATED PROPERTIES

• Acid pKa: 9.732143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5063107
• LogD (pH = 7.4): 1.5061111
• Log P: 1.5081276
• Molar Refractivity: 84.5497 cm^3
• Polarizability: 28.417162 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%