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

• ChemBase ID: 60936
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: N1C(=NCC(C1=O)CC(=O)OC)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C1=NCC(C(=O)N1)CC(=O)OC
• InChI: InChI=1S/C13H22N4O3/c1-3-16-4-6-17(7-5-16)13-14-9-10(12(19)15-13)8-11(18)20-2/h10H,3-9H2,1-2H3,(H,14,15,19)
• InChIKey: SPOLJZXSKFCWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13817372
• PubChem SID: 162026677
• PubChem CID: 43841302

CALCULATED PROPERTIES

• Acid pKa: 13.281914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0594554
• LogD (pH = 7.4): -1.0829005
• Log P: -0.5866593
• Molar Refractivity: 74.4027 cm^3
• Polarizability: 28.642265 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false