ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21N5O8 — CID 43075752

About ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 43075752) has the molecular formula C22H21N5O8 and a molecular weight of 483.44 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 43075752
• Molecular Formula: C22H21N5O8
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.14
• IUPAC Name: ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2C(=O)NC(C)(c3cccc([N+](=O)[O-])c3)C2=O)NC(=O)NC1c1ccco1
• InChI: InChI=1S/C22H21N5O8/c1-3-34-18(28)16-14(23-20(30)24-17(16)15-8-5-9-35-15)11-26-19(29)22(2,25-21(26)31)12-6-4-7-13(10-12)27(32)33/h4-10,17H,3,11H2,1-2H3,(H,25,31)(H2,23,24,30)
• InChIKey: KQDOZDUVCOJEGN-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 173.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 43075752) is ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2C(=O)NC(C)(c3cccc([N+](=O)[O-])c3)C2=O)NC(=O)NC1c1ccco1.

What is the InChIKey of ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KQDOZDUVCOJEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O8/c1-3-34-18(28)16-14(23-20(30)24-17(16)15-8-5-9-35-15)11-26-19(29)22(2,25-21(26)31)12-6-4-7-13(10-12)27(32)33/h4-10,17H,3,11H2,1-2H3,(H,25,31)(H2,23,24,30).

What are the key properties of ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 483.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(furan-2-yl)-6-[[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 43075752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).