5-[(4-acetylpiperazin-1-yl)methyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115935
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H18N4O3/c1-8-10(11(18)14-12(19)13-8)7-15-3-5-16(6-4-15)9(2)17/h3-7H2,1-2H3,(H2,13,14,18,19)
• InChIKey: KLEOZEZVMSBUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-acetylpiperazin-1-yl)methyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(4-acetylpiperazin-1-yl)methyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[(4-acetylpiperazin-1-yl)methyl]-6-methylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD21091756
• PubChem SID: 162100800
• PubChem CID: 52903623

CALCULATED PROPERTIES

• Acid pKa: 9.941271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.088586
• LogD (pH = 7.4): -1.8573605
• Log P: -1.7556785
• Molar Refractivity: 69.9683 cm^3
• Polarizability: 26.364271 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.644

Product Information

• Purity: 95%