(5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid

C24H16Cl2N6O4S — CID 11999231

About (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid

(5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid (PubChem CID 11999231) has the molecular formula C24H16Cl2N6O4S and a molecular weight of 555.40 g/mol. Its IUPAC name is (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid.

Molecular Properties

• Compound Name: (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
• PubChem CID: 11999231
• Molecular Formula: C24H16Cl2N6O4S
• Molecular Weight: 555.40 g/mol
• Exact Mass: 554.03
• IUPAC Name: (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
• SMILES: C[C@@]1(Cc2ccc(-c3cncnc3C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)O)n21
• InChI: InChI=1S/C24H16Cl2N6O4S/c1-24(9-14-2-4-15(5-3-14)19-11-28-13-30-20(19)10-27)22(33)31(18-7-16(25)6-17(26)8-18)23-29-12-21(32(23)24)37(34,35)36/h2-8,11-13H,9H2,1H3,(H,34,35,36)/t24-/m1/s1
• InChIKey: BEXOKPRNKICMRM-XMMPIXPASA-N
• XLogP: 4.40
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?

The IUPAC name of (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid (CID 11999231) is (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid.

What is the SMILES notation for (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?

The canonical SMILES for (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid is C[C@@]1(Cc2ccc(-c3cncnc3C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)O)n21.

What is the InChIKey of (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?

The InChIKey is BEXOKPRNKICMRM-XMMPIXPASA-N. The full InChI is InChI=1S/C24H16Cl2N6O4S/c1-24(9-14-2-4-15(5-3-14)19-11-28-13-30-20(19)10-27)22(33)31(18-7-16(25)6-17(26)8-18)23-29-12-21(32(23)24)37(34,35)36/h2-8,11-13H,9H2,1H3,(H,34,35,36)/t24-/m1/s1.

What are the key properties of (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid?

(5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid has a molecular weight of 555.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid is sourced from PubChem (CID 11999231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).