6-methyl-5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115934
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCNCC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1CCNCC1
• InChI: InChI=1S/C10H16N4O2/c1-7-8(9(15)13-10(16)12-7)6-14-4-2-11-3-5-14/h11H,2-6H2,1H3,(H2,12,13,15,16)
• InChIKey: JJAGXTZAZQZCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-(piperazin-1-ylmethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-(piperazin-1-ylmethyl)pyrimidine-2,4(1H,3H)-dione dihydrocloride

Database IDs

• PubChem SID: 162107000
• PubChem CID: 52903622

CALCULATED PROPERTIES

• Acid pKa: 10.023669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.5395713
• LogD (pH = 7.4): -3.2085457
• Log P: -1.7632301
• Molar Refractivity: 60.4024 cm^3
• Polarizability: 22.954752 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.485

Product Information

• Purity: 95%
• Salt Data: 2 HCl