4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one

C23H24FN8O9P — CID 166956850

About 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one

4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 166956850) has the molecular formula C23H24FN8O9P and a molecular weight of 606.46 g/mol. Its IUPAC name is 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 166956850
• Molecular Formula: C23H24FN8O9P
• Molecular Weight: 606.46 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(N=O)N=O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
• InChI: InChI=1S/C23H24FN8O9P/c1-23(2)21(33)32(11-40-42(36,30-34)31-35)20-14(41-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(37-3)18(39-5)16(9-12)38-4/h6-10H,11H2,1-5H3,(H2,25,26,27,28,29)
• InChIKey: HELAFUZNMGWXHN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 205.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.46
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one (CID 166956850) is 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(N=O)N=O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.

What is the InChIKey of 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is HELAFUZNMGWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN8O9P/c1-23(2)21(33)32(11-40-42(36,30-34)31-35)20-14(41-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(37-3)18(39-5)16(9-12)38-4/h6-10H,11H2,1-5H3,(H2,25,26,27,28,29).

What are the key properties of 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 606.46 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 166956850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).