acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide

C52H48F2N12O9S — CID 159779097

About acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide

acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide (PubChem CID 159779097) has the molecular formula C52H48F2N12O9S and a molecular weight of 1055.09 g/mol. Its IUPAC name is acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide.

Molecular Properties

• Compound Name: acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide
• PubChem CID: 159779097
• Molecular Formula: C52H48F2N12O9S
• Molecular Weight: 1055.09 g/mol
• Exact Mass: 1054.34
• IUPAC Name: acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide
• SMILES: CC(=O)O.OO.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccncn4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(CNC(=O)c4ccncn4)c(F)c3)C(C)(C)C2=O)cc1C
• InChI: InChI=1S/C25H21FN6O3.C25H21FN6O2S.C2H4O2.H2O2/c2*1-15-11-17(7-8-20(15)27-4)31-23(34)25(2,3)32(24(31)35)18-6-5-16(19(26)12-18)13-29-22(33)21-9-10-28-14-30-21;1-2(3)4;1-2/h2*5-12,14H,13H2,1-3H3,(H,29,33);1H3,(H,3,4);1-2H
• InChIKey: HNRYOQZHCIDZSL-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 260.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.09
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide?

The IUPAC name of acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide (CID 159779097) is acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide.

What is the SMILES notation for acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide?

The canonical SMILES for acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide is CC(=O)O.OO.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccncn4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(CNC(=O)c4ccncn4)c(F)c3)C(C)(C)C2=O)cc1C.

What is the InChIKey of acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide?

The InChIKey is HNRYOQZHCIDZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3.C25H21FN6O2S.C2H4O2.H2O2/c2*1-15-11-17(7-8-20(15)27-4)31-23(34)25(2,3)32(24(31)35)18-6-5-16(19(26)12-18)13-29-22(33)21-9-10-28-14-30-21;1-2(3)4;1-2/h2*5-12,14H,13H2,1-3H3,(H,29,33);1H3,(H,3,4);1-2H.

What are the key properties of acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide?

acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide has a molecular weight of 1055.09 g/mol, XLogP of 8.59, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]pyrimidine-4-carboxamide;hydrogen peroxide is sourced from PubChem (CID 159779097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).