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

C26H22F2N6O7S — CID 134518293

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

5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid (PubChem CID 134518293) has the molecular formula C26H22F2N6O7S and a molecular weight of 600.56 g/mol. Its IUPAC name is 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
• PubChem CID: 134518293
• Molecular Formula: C26H22F2N6O7S
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.12
• IUPAC Name: 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2c(=O)n(C)c3cc(F)ccc32)n1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C19H14F2N6O4.C7H8O3S/c1-25-15-7-10(20)3-4-13(15)26(19(25)28)17-5-6-22-18(24-17)23-12-9-14(27(29)30)11(21)8-16(12)31-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-9H,1-2H3,(H,22,23,24);2-5H,1H3,(H,8,9,10)
• InChIKey: FBJOWKGQEARQHT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 171.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid (CID 134518293) is 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid.

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

The canonical SMILES for 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2c(=O)n(C)c3cc(F)ccc32)n1.Cc1ccc(S(=O)(=O)O)cc1.

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

The InChIKey is FBJOWKGQEARQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O4.C7H8O3S/c1-25-15-7-10(20)3-4-13(15)26(19(25)28)17-5-6-22-18(24-17)23-12-9-14(27(29)30)11(21)8-16(12)31-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-9H,1-2H3,(H,22,23,24);2-5H,1H3,(H,8,9,10).

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

5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid has a molecular weight of 600.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 134518293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).