methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl]acetate

• ChemBase ID: 123697
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: N1C(=NCC(C1=O)CC(=O)OC)N1CCN(CC1)C
• Canonical SMILES: COC(=O)CC1CN=C(NC1=O)N1CCN(CC1)C
• InChI: InChI=1S/C12H20N4O3/c1-15-3-5-16(6-4-15)12-13-8-9(11(18)14-12)7-10(17)19-2/h9H,3-8H2,1-2H3,(H,13,14,18)
• InChIKey: UMWRQYHNNDMSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-methylpiperazin-1-yl)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(4-methylpiperazin-1-yl)-4-oxo-5,6-dihydro-3H-pyrimidin-5-yl]acetate
• Synonyms: methyl 2-(2-(4-methylpiperazin-1-yl)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl)acetate

Database IDs

• PubChem SID: 162218050
• PubChem CID: 43841301

CALCULATED PROPERTIES

• Acid pKa: 13.281915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1783633
• LogD (pH = 7.4): -1.3159858
• Log P: -0.94346726
• Molar Refractivity: 69.6541 cm^3
• Polarizability: 26.81341 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true