6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C24H19Cl2N8O3+ — CID 46938020

About 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46938020) has the molecular formula C24H19Cl2N8O3+ and a molecular weight of 538.38 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 46938020
• Molecular Formula: C24H19Cl2N8O3+
• Molecular Weight: 538.38 g/mol
• Exact Mass: 537.10
• IUPAC Name: 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cn1cnc([N+](=O)[O-])c1C[n+]1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
• InChI: InChI=1S/C24H18Cl2N8O3/c1-31-13-28-22(34(36)37)19(31)12-33-8-6-15(7-9-33)29-24-27-11-14-10-16(23(35)32(2)21(14)30-24)20-17(25)4-3-5-18(20)26/h3-11,13H,12H2,1-2H3/p+1
• InChIKey: UMQAAMCGROIOBO-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 124.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.38
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 46938020) is 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is Cn1cnc([N+](=O)[O-])c1C[n+]1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UMQAAMCGROIOBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18Cl2N8O3/c1-31-13-28-22(34(36)37)19(31)12-33-8-6-15(7-9-33)29-24-27-11-14-10-16(23(35)32(2)21(14)30-24)20-17(25)4-3-5-18(20)26/h3-11,13H,12H2,1-2H3/p+1.

What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 538.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-8-methyl-2-[[1-[(3-methyl-5-nitroimidazol-4-yl)methyl]pyridin-1-ium-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46938020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).