methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate

• ChemBase ID: 115544
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(n2nc(c(c2C)CCC(=O)OC)C)[nH]c(=O)c(c(n1)C)C
• Canonical SMILES: COC(=O)CCc1c(C)nn(c1C)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C15H20N4O3/c1-8-9(2)16-15(17-14(8)21)19-11(4)12(10(3)18-19)6-7-13(20)22-5/h6-7H2,1-5H3,(H,16,17,21)
• InChIKey: RLSSQWXWXRRZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate
• IUPAC Traditional name: methyl 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanoate
• Synonyms: methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate

Database IDs

• MDL Number: MFCD11986626
• PubChem SID: 162100804
• PubChem CID: 44116744

CALCULATED PROPERTIES

• Acid pKa: 10.816762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99776834
• LogD (pH = 7.4): 0.9990314
• Log P: 0.99919677
• Molar Refractivity: 93.7862 cm^3
• Polarizability: 30.852482 Å^3
• Polar Surface Area: 85.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.83406

Product Information

• Purity: 95+%