methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C29H33F2N5O5 — CID 20668642

About methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20668642) has the molecular formula C29H33F2N5O5 and a molecular weight of 569.61 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20668642
• Molecular Formula: C29H33F2N5O5
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.24
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NC2CCN(C3CCC(c4cccc[n+]4[O-])CC3)C2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H33F2N5O5/c1-17-25(27(37)41-2)26(19-8-11-22(30)23(31)15-19)36(28(38)32-17)29(39)33-20-12-14-34(16-20)21-9-6-18(7-10-21)24-5-3-4-13-35(24)40/h3-5,8,11,13,15,18,20-21,26H,6-7,9-10,12,14,16H2,1-2H3,(H,32,38)(H,33,39)
• InChIKey: LBBVQIDWBRZPRP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20668642) is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NC2CCN(C3CCC(c4cccc[n+]4[O-])CC3)C2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is LBBVQIDWBRZPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O5/c1-17-25(27(37)41-2)26(19-8-11-22(30)23(31)15-19)36(28(38)32-17)29(39)33-20-12-14-34(16-20)21-9-6-18(7-10-21)24-5-3-4-13-35(24)40/h3-5,8,11,13,15,18,20-21,26H,6-7,9-10,12,14,16H2,1-2H3,(H,32,38)(H,33,39).

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 569.61 g/mol, XLogP of 3.62, 5 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-3-[[1-[4-(1-oxidopyridin-1-ium-2-yl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).