6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C31H42FN6O8P — CID 156638613

About 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 156638613) has the molecular formula C31H42FN6O8P and a molecular weight of 676.68 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 156638613
• Molecular Formula: C31H42FN6O8P
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.28
• IUPAC Name: 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: COc1cc(N(COPOC(C)(C)CCC(C)(C)O)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
• InChI: InChI=1S/C31H42FN6O8P/c1-29(2,40)12-13-30(3,4)46-47-44-17-38(18-14-21(41-7)24(43-9)22(15-18)42-8)28-33-16-19(32)25(37-28)34-23-11-10-20-26(35-23)36-27(39)31(5,6)45-20/h10-11,14-16,40,47H,12-13,17H2,1-9H3,(H2,33,34,35,36,37,39)
• InChIKey: UFULFIDYWPJCEH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 158.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 156638613) is 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1cc(N(COPOC(C)(C)CCC(C)(C)O)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.

What is the InChIKey of 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is UFULFIDYWPJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN6O8P/c1-29(2,40)12-13-30(3,4)46-47-44-17-38(18-14-21(41-7)24(43-9)22(15-18)42-8)28-33-16-19(32)25(37-28)34-23-11-10-20-26(35-23)36-27(39)31(5,6)45-20/h10-11,14-16,40,47H,12-13,17H2,1-9H3,(H2,33,34,35,36,37,39).

What are the key properties of 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 676.68 g/mol, XLogP of 5.86, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[N-[(5-hydroxy-2,5-dimethylhexan-2-yl)oxyphosphanyloxymethyl]-3,4,5-trimethoxyanilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 156638613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).