3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid

C25H21FN6O7S — CID 134518281

About 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid

3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid (PubChem CID 134518281) has the molecular formula C25H21FN6O7S and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid
• PubChem CID: 134518281
• Molecular Formula: C25H21FN6O7S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.12
• IUPAC Name: 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2c(=O)[nH]c3ccccc32)n1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C18H13FN6O4.C7H8O3S/c1-29-15-8-10(19)14(25(27)28)9-12(15)21-17-20-7-6-16(23-17)24-13-5-3-2-4-11(13)22-18(24)26;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,1H3,(H,22,26)(H,20,21,23);2-5H,1H3,(H,8,9,10)
• InChIKey: CJWVRTYMIUMVDW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 182.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid?

The IUPAC name of 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid (CID 134518281) is 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid.

What is the SMILES notation for 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid?

The canonical SMILES for 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2c(=O)[nH]c3ccccc32)n1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid?

The InChIKey is CJWVRTYMIUMVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O4.C7H8O3S/c1-29-15-8-10(19)14(25(27)28)9-12(15)21-17-20-7-6-16(23-17)24-13-5-3-2-4-11(13)22-18(24)26;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,1H3,(H,22,26)(H,20,21,23);2-5H,1H3,(H,8,9,10).

What are the key properties of 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid?

3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid has a molecular weight of 568.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 134518281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).