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

• ChemBase ID: 231377
• Molecular Formular: C11H20N4O2
• Molecular Mass: 240.3021
• Monoisotopic Mass: 240.1586259
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCC)N)CCCC
• Canonical SMILES: CCCNc1c(=O)[nH]c(=O)n(c1N)CCCC
• InChI: InChI=1S/C11H20N4O2/c1-3-5-7-15-9(12)8(13-6-4-2)10(16)14-11(15)17/h13H,3-7,12H2,1-2H3,(H,14,16,17)
• InChIKey: UMNZSXZJKZGUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980995
• PubChem SID: 164287287
• PubChem CID: 2363721

CALCULATED PROPERTIES

• Acid pKa: 9.732144
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61726725
• LogD (pH = 7.4): 0.616975
• Log P: 0.61899024
• Molar Refractivity: 75.3477 cm^3
• Polarizability: 24.750862 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%