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

C25H25N6O3S+ — CID 10555372

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H24N6O3S/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/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1
InChIKeyAKJMZBZOEQVXLJ-UHFFFAOYSA-O
MW489.58 g/mol
LogP3.08
Rot. Bonds7

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

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide (PubChem CID 10555372) has the molecular formula C25H25N6O3S+ and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
PubChem CID10555372
Molecular FormulaC25H25N6O3S+
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C25H24N6O3S/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/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1
InChIKeyAKJMZBZOEQVXLJ-UHFFFAOYSA-O
XLogP3.08
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide perchlorate
CID 10555371
4-[2-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetyl]hydrazinyl]benzenesulfonamide
CID 10673298
tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
CID 10645900
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 10649727
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
CID 10651537
tert-butyl N-[2-oxo-2-[[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]amino]ethyl]carbamate
CID 10552698
2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 171988640
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate
CID 10649726
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 10580195
3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
CID 2315639
4-[(6-amino-2-phenylpyrimidin-4-yl)amino]benzenesulfonamide
CID 631044
N-phenyl-1-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopentane-1-carboxamide
CID 166173039

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?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide (CID 10555372) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide?
The InChIKey is AKJMZBZOEQVXLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N6O3S/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/h3-15H,16H2,1-2H3,(H3-,26,27,28,29,30,32,33,34)/p+1.
What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]acetamide has a molecular weight of 489.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 10555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).