methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

C29H30F2N4O6 — CID 10674544

About methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10674544) has the molecular formula C29H30F2N4O6 and a molecular weight of 568.58 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10674544
• Molecular Formula: C29H30F2N4O6
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.21
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)C(=O)Oc2ccccc23)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H30F2N4O6/c1-17-23(25(36)40-2)24(18-8-9-20(30)21(31)16-18)35(28(39)33-17)27(38)32-12-5-13-34-14-10-29(11-15-34)19-6-3-4-7-22(19)41-26(29)37/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
• InChIKey: XAFUDJXOIRWNFS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 10674544) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)C(=O)Oc2ccccc23)C1c1ccc(F)c(F)c1.

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

The InChIKey is XAFUDJXOIRWNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O6/c1-17-23(25(36)40-2)24(18-8-9-20(30)21(31)16-18)35(28(39)33-17)27(38)32-12-5-13-34-14-10-29(11-15-34)19-6-3-4-7-22(19)41-26(29)37/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,32,38)(H,33,39).

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

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 568.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10674544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).