[[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid

C21H19FN5O7P — CID 70906085

About [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid

[[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid (PubChem CID 70906085) has the molecular formula C21H19FN5O7P and a molecular weight of 503.38 g/mol. Its IUPAC name is [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid.

Molecular Properties

• Compound Name: [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid
• PubChem CID: 70906085
• Molecular Formula: C21H19FN5O7P
• Molecular Weight: 503.38 g/mol
• Exact Mass: 503.10
• IUPAC Name: [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid
• SMILES: COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OP(O)C(=O)O)c4c3)n2)cc(C)c1F
• InChI: InChI=1S/C21H19FN5O7P/c1-10-6-13(8-16(32-3)17(10)22)25-19-23-9-11(2)18(26-19)24-12-4-5-15-14(7-12)27(20(28)33-15)34-35(31)21(29)30/h4-9,31H,1-3H3,(H,29,30)(H2,23,24,25,26)
• InChIKey: FYALQAFVRIFOLR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 160.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid?

The IUPAC name of [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid (CID 70906085) is [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid.

What is the SMILES notation for [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid?

The canonical SMILES for [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OP(O)C(=O)O)c4c3)n2)cc(C)c1F.

What is the InChIKey of [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid?

The InChIKey is FYALQAFVRIFOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN5O7P/c1-10-6-13(8-16(32-3)17(10)22)25-19-23-9-11(2)18(26-19)24-12-4-5-15-14(7-12)27(20(28)33-15)34-35(31)21(29)30/h4-9,31H,1-3H3,(H,29,30)(H2,23,24,25,26).

What are the key properties of [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid?

[[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid has a molecular weight of 503.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid is sourced from PubChem (CID 70906085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).