6-amino-1-methyl-5-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115406
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(n(c(=O)[nH]c(=O)c1N1CCN(CC1)c1ccccc1)C)N
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1N1CCN(CC1)c1ccccc1)N)C
• InChI: InChI=1S/C15H19N5O2/c1-18-13(16)12(14(21)17-15(18)22)20-9-7-19(8-10-20)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3,(H,17,21,22)
• InChIKey: USVHCLROFSBOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370559
• PubChem SID: 162100073
• PubChem CID: 2454145

CALCULATED PROPERTIES

• Acid pKa: 9.430628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5284061
• LogD (pH = 7.4): 0.53295577
• Log P: 0.5370486
• Molar Refractivity: 94.0448 cm^3
• Polarizability: 31.06296 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.191

Product Information

• Purity: 95+%