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

• ChemBase ID: 232693
• Molecular Formular: C9H10F3N3O3
• Molecular Mass: 265.1892096
• Monoisotopic Mass: 265.06742586
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)C(=O)C(F)(F)F
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O3/c1-2-3-15-6(13)4(5(16)9(10,11)12)7(17)14-8(15)18/h2-3,13H2,1H3,(H,14,17,18)
• InChIKey: NIKHSFPBPSGAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624848
• PubChem SID: 164288603
• PubChem CID: 2402663

CALCULATED PROPERTIES

• Polarizability: 19.754631 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.636945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79535574
• LogD (pH = 7.4): 0.77153444
• Log P: 0.7957133
• Molar Refractivity: 63.7102 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%