6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C21H20FN7O5S — CID 67046986

About 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 67046986) has the molecular formula C21H20FN7O5S and a molecular weight of 501.50 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 67046986
• Molecular Formula: C21H20FN7O5S
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.12
• IUPAC Name: 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C(N)=O)O4)n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C21H20FN7O5S/c1-10-3-4-12(8-16(10)35(24,32)33)27-20-25-9-13(22)17(29-20)26-11-5-6-15-14(7-11)28-19(31)21(2,34-15)18(23)30/h3-9H,1-2H3,(H2,23,30)(H,28,31)(H2,24,32,33)(H2,25,26,27,29)
• InChIKey: BPQRINZVOSKZIS-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 191.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 67046986) is 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C(N)=O)O4)n2)cc1S(N)(=O)=O.

What is the InChIKey of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?

The InChIKey is BPQRINZVOSKZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O5S/c1-10-3-4-12(8-16(10)35(24,32)33)27-20-25-9-13(22)17(29-20)26-11-5-6-15-14(7-11)28-19(31)21(2,34-15)18(23)30/h3-9H,1-2H3,(H2,23,30)(H,28,31)(H2,24,32,33)(H2,25,26,27,29).

What are the key properties of 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?

6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 67046986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).