methyl 3-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-oxopropanoate

• ChemBase ID: 61117
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1(ncc(C(=O)CC(=O)OC)cn1)N1CCOCC1
• Canonical SMILES: COC(=O)CC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C12H15N3O4/c1-18-11(17)6-10(16)9-7-13-12(14-8-9)15-2-4-19-5-3-15/h7-8H,2-6H2,1H3
• InChIKey: ACGUJUVGSGTMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-oxopropanoate
• IUPAC Traditional name: methyl 3-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-oxopropanoate
• Synonyms: Methyl 3-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD19103628
• PubChem SID: 162026858
• PubChem CID: 56760898

CALCULATED PROPERTIES

• Acid pKa: 10.194569
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.21382043
• LogD (pH = 7.4): 0.21313888
• Log P: 0.21383491
• Molar Refractivity: 67.6874 cm^3
• Polarizability: 25.312897 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false