ethyl 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 61064
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(N2Cc3c(CC2)cccc3)nc(c(C(=O)OCC)cn1)C
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-3-22-16(21)15-10-18-17(19-12(15)2)20-9-8-13-6-4-5-7-14(13)11-20/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: FOZIEEPSVMTKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-methylpyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD08131939
• PubChem SID: 162026805
• PubChem CID: 16488258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0922167
• LogD (pH = 7.4): 3.0925775
• Log P: 3.092582
• Molar Refractivity: 86.3845 cm^3
• Polarizability: 32.018143 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false