2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate

C25H25ClN6O7S — CID 10555371

About 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate (PubChem CID 10555371) has the molecular formula C25H25ClN6O7S and a molecular weight of 589.03 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate.

Molecular Properties

• Compound Name: 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
• PubChem CID: 10555371
• Molecular Formula: C25H25ClN6O7S
• Molecular Weight: 589.03 g/mol
• Exact Mass: 588.12
• IUPAC Name: 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
• SMILES: Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C25H24N6O3S.ClHO4/c1-17-14-20(19-6-4-3-5-7-19)15-18(2)31(17)16-24(32)30-25-27-13-12-23(29-25)28-21-8-10-22(11-9-21)35(26,33)34;2-1(3,4)5/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34);(H,2,3,4,5)
• InChIKey: KMNBNUGURPHYQD-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 223.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.03
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?

The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate (CID 10555371) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate.

What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?

The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?

The InChIKey is KMNBNUGURPHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S.ClHO4/c1-17-14-20(19-6-4-3-5-7-19)15-18(2)31(17)16-24(32)30-25-27-13-12-23(29-25)28-21-8-10-22(11-9-21)35(26,33)34;2-1(3,4)5/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34);(H,2,3,4,5).

What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate?

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate has a molecular weight of 589.03 g/mol, XLogP of -1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate is sourced from PubChem (CID 10555371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).