N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide

C23H20F3N5O5 — CID 123427687

About N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide

N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide (PubChem CID 123427687) has the molecular formula C23H20F3N5O5 and a molecular weight of 503.44 g/mol. Its IUPAC name is N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide
• PubChem CID: 123427687
• Molecular Formula: C23H20F3N5O5
• Molecular Weight: 503.44 g/mol
• Exact Mass: 503.14
• IUPAC Name: N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide
• SMILES: Cc1c(Cn2c(=O)c(C(N)=NO)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N5O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-31-20(32)17(19(27)28-35)12-30(21(31)33)16-7-5-15(6-8-16)29-9-10-36-22(29)34/h2-8,12,35H,9-11H2,1H3,(H2,27,28)
• InChIKey: BBFTYBMRDXOCAU-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide?

The IUPAC name of N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide (CID 123427687) is N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide.

What is the SMILES notation for N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide?

The canonical SMILES for N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide is Cc1c(Cn2c(=O)c(C(N)=NO)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F.

What is the InChIKey of N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide?

The InChIKey is BBFTYBMRDXOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-31-20(32)17(19(27)28-35)12-30(21(31)33)16-7-5-15(6-8-16)29-9-10-36-22(29)34/h2-8,12,35H,9-11H2,1H3,(H2,27,28).

What are the key properties of N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide?

N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide has a molecular weight of 503.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide is sourced from PubChem (CID 123427687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).