4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate

C91H111F2N17O15 — CID 160554546

About 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate

4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 160554546) has the molecular formula C91H111F2N17O15 and a molecular weight of 1720.99 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 160554546
• Molecular Formula: C91H111F2N17O15
• Molecular Weight: 1720.99 g/mol
• Exact Mass: 1719.84
• IUPAC Name: 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: C.C.C.CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C(=O)N1.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C1c1ccc2nonc2c1.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1c1ccc2nonc2c1
• InChI: InChI=1S/C30H34N6O5.C29H33F2N5O4.C29H32N6O6.3CH4/c1-19-25(27(37)40-2)26(21-8-9-23-24(18-21)34-41-33-23)36(29(39)32-19)28(38)31-14-5-15-35-16-12-30(13-17-35)11-10-20-6-3-4-7-22(20)30;1-2-23-24(26(32)37)25(18-8-9-21(30)22(31)16-18)36(28(39)34-23)27(38)33-12-5-13-35-14-10-29(11-15-35)20-7-4-3-6-19(20)17-40-29;1-18-24(26(36)39-2)25(19-8-9-22-23(16-19)33-41-32-22)35(28(38)31-18)27(37)30-12-5-13-34-14-10-29(11-15-34)21-7-4-3-6-20(21)17-40-29;;;/h3-4,6-9,18,26H,5,10-17H2,1-2H3,(H,31,38)(H,32,39);3-4,6-9,16,25H,2,5,10-15,17H2,1H3,(H2,32,37)(H,33,38)(H,34,39);3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H,30,37)(H,31,38);3*1H4
• InChIKey: QYMVQYFMTVLNRC-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 386.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.99
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate (CID 160554546) is 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate is C.C.C.CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C(=O)N1.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C1c1ccc2nonc2c1.COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)C1c1ccc2nonc2c1.

What is the InChIKey of 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is QYMVQYFMTVLNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5.C29H33F2N5O4.C29H32N6O6.3CH4/c1-19-25(27(37)40-2)26(21-8-9-23-24(18-21)34-41-33-23)36(29(39)32-19)28(38)31-14-5-15-35-16-12-30(13-17-35)11-10-20-6-3-4-7-22(20)30;1-2-23-24(26(32)37)25(18-8-9-21(30)22(31)16-18)36(28(39)34-23)27(38)33-12-5-13-35-14-10-29(11-15-35)20-7-4-3-6-19(20)17-40-29;1-18-24(26(36)39-2)25(19-8-9-22-23(16-19)33-41-32-22)35(28(38)31-18)27(37)30-12-5-13-34-14-10-29(11-15-34)21-7-4-3-6-20(21)17-40-29;;;/h3-4,6-9,18,26H,5,10-17H2,1-2H3,(H,31,38)(H,32,39);3-4,6-9,16,25H,2,5,10-15,17H2,1H3,(H2,32,37)(H,33,38)(H,34,39);3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H,30,37)(H,31,38);3*1H4.

What are the key properties of 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1720.99 g/mol, XLogP of 12.88, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-6-ethyl-2-oxo-3-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1,4-dihydropyrimidine-3,5-dicarboxamide;methane;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate;methyl 4-(2,1,3-benzoxadiazol-5-yl)-6-methyl-2-oxo-3-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 160554546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).