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

• ChemBase ID: 232522
• Molecular Formular: C11H20N4O2
• Molecular Mass: 240.3021
• Monoisotopic Mass: 240.1586259
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCC)N)CCC
• Canonical SMILES: CCCCNc1c(=O)[nH]c(=O)n(c1N)CCC
• InChI: InChI=1S/C11H20N4O2/c1-3-5-6-13-8-9(12)15(7-4-2)11(17)14-10(8)16/h13H,3-7,12H2,1-2H3,(H,14,16,17)
• InChIKey: NRFSRNQYQZSBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99991-93-2
• MDL Number: MFCD04623513
• PubChem SID: 164288432
• PubChem CID: 2398074

CALCULATED PROPERTIES

• Acid pKa: 9.732159
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6171718
• LogD (pH = 7.4): 0.6169738
• 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

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%