ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate

• ChemBase ID: 41291
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c12c(c(cn1c(cc(n2)C)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(cn2c1nc(C)cc2C)c1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-4-22-18(21)16-15(14-8-6-5-7-9-14)11-20-13(3)10-12(2)19-17(16)20/h5-11H,4H2,1-3H3
• InChIKey: AROQIPUWZFGQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate
• Synonyms: ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate; Ethyl 2,4-dimethyl-7-phenylpyrrolo-[1,2-a]pyrimidine-8-carboxylate

Database IDs

• MDL Number: MFCD00171951
• PubChem SID: 162046054
• PubChem CID: 2763889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.097918
• LogD (pH = 7.4): 3.0979903
• Log P: 3.0979912
• Molar Refractivity: 87.5877 cm^3
• Polarizability: 34.056915 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 138 °C; 135-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%