methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate

C29H32F2N4O5 — CID 10721476

About methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10721476) has the molecular formula C29H32F2N4O5 and a molecular weight of 554.59 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10721476
• Molecular Formula: C29H32F2N4O5
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.23
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H32F2N4O5/c1-18-24(26(36)39-2)25(19-8-9-22(30)23(31)16-19)35(28(38)33-18)27(37)32-12-5-13-34-14-10-29(11-15-34)21-7-4-3-6-20(21)17-40-29/h3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H,32,37)(H,33,38)
• InChIKey: MVUYRJDAYOGRLE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate (CID 10721476) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is MVUYRJDAYOGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O5/c1-18-24(26(36)39-2)25(19-8-9-22(30)23(31)16-19)35(28(38)33-18)27(37)32-12-5-13-34-14-10-29(11-15-34)21-7-4-3-6-20(21)17-40-29/h3-4,6-9,16,25H,5,10-15,17H2,1-2H3,(H,32,37)(H,33,38).

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10721476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).