potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate

C24H23FK41N5O4 — CID 157237730

About potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate

potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate (PubChem CID 157237730) has the molecular formula C24H23FK41N5O4 and a molecular weight of 2067.49 g/mol. Its IUPAC name is potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate
• PubChem CID: 157237730
• Molecular Formula: C24H23FK41N5O4
• Molecular Weight: 2067.49 g/mol
• Exact Mass: 2061.69
• IUPAC Name: potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate
• SMILES: Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-n2cc(C)c3ccccc32)n1.[H-].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K]
• InChI: InChI=1S/C24H22FN5O4.41K.H/c1-13(2)34-23(31)17-11-26-24(27-19-10-21(30(32)33)18(25)9-14(19)3)28-22(17)29-12-15(4)16-7-5-6-8-20(16)29;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-13H,1-4H3,(H,26,27,28);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1
• InChIKey: VTIBOWOTRHCWTK-UHFFFAOYSA-N
• XLogP: -12.72
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	2067.49
LogP ≤ 5	-12.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate?

The IUPAC name of potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate (CID 157237730) is potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate?

The canonical SMILES for potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate is Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-n2cc(C)c3ccccc32)n1.[H-].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].

What is the InChIKey of potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate?

The InChIKey is VTIBOWOTRHCWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4.41K.H/c1-13(2)34-23(31)17-11-26-24(27-19-10-21(30(32)33)18(25)9-14(19)3)28-22(17)29-12-15(4)16-7-5-6-8-20(16)29;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-13H,1-4H3,(H,26,27,28);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1.

What are the key properties of potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate?

potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 2067.49 g/mol, XLogP of -12.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 157237730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).