1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide

C24H21F3N6O4 — CID 118070256

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide (PubChem CID 118070256) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide.

Molecular Properties

• Compound Name: 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide
• PubChem CID: 118070256
• Molecular Formula: C24H21F3N6O4
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide
• SMILES: Cn1c(=O)n(C)c2cc(-n3cc(/C(N)=N\O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C24H21F3N6O4/c1-30-18-8-6-12(10-19(18)31(2)22(30)35)32-11-15(20(28)29-37)21(34)33(23(32)36)17-9-7-13-14(17)4-3-5-16(13)24(25,26)27/h3-6,8,10-11,17,37H,7,9H2,1-2H3,(H2,28,29)
• InChIKey: HWTAOUVWMRURID-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 129.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide?

The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide (CID 118070256) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide.

What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide?

The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide is Cn1c(=O)n(C)c2cc(-n3cc(/C(N)=N\O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.

What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide?

The InChIKey is HWTAOUVWMRURID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c1-30-18-8-6-12(10-19(18)31(2)22(30)35)32-11-15(20(28)29-37)21(34)33(23(32)36)17-9-7-13-14(17)4-3-5-16(13)24(25,26)27/h3-6,8,10-11,17,37H,7,9H2,1-2H3,(H2,28,29).

What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide?

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide has a molecular weight of 514.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide is sourced from PubChem (CID 118070256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).