methyl 3-(4,6-dimethoxypyrimidin-2-yl)propanoate

• ChemBase ID: 88373
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: n1c(nc(cc1OC)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1nc(OC)cc(n1)OC
• InChI: InChI=1S/C10H14N2O4/c1-14-8-6-9(15-2)12-7(11-8)4-5-10(13)16-3/h6H,4-5H2,1-3H3
• InChIKey: LMSUTSWNZSNJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4,6-dimethoxypyrimidin-2-yl)propanoate
• IUPAC Traditional name: methyl 3-(4,6-dimethoxypyrimidin-2-yl)propanoate
• Synonyms: Methyl (4,6-dimethoxypyrimidin-2-yl)propanoate

Database IDs

• MDL Number: MFCD01568076
• PubChem SID: 162075333
• PubChem CID: 4252883

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.296279
• LogD (pH = 7.4): 1.296423
• Log P: 1.2964247
• Molar Refractivity: 56.5625 cm^3
• Polarizability: 21.803223 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-120°C