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

C23H26FN6O5P — CID 143265872

IUPAC6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CP)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H26FN6O5P/c1-23(2)21(31)30(11-36)20-14(35-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(32-3)18(34-5)16(9-12)33-4/h6-10H,11,36H2,1-5H3,(H2,25,26,27,28,29)
InChIKeyXMYUICXSDDLZLU-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.86
Rot. Bonds8

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

6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 143265872) has the molecular formula C23H26FN6O5P and a molecular weight of 516.47 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID143265872
Molecular FormulaC23H26FN6O5P
Molecular Weight516.47 g/mol
Exact Mass516.17
IUPAC Name6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CP)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H26FN6O5P/c1-23(2)21(31)30(11-36)20-14(35-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(32-3)18(34-5)16(9-12)33-4/h6-10H,11,36H2,1-5H3,(H2,25,26,27,28,29)
InChIKeyXMYUICXSDDLZLU-UHFFFAOYSA-N
XLogP3.86
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one (CID 143265872) is 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CP)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.
What is the InChIKey of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is XMYUICXSDDLZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN6O5P/c1-23(2)21(31)30(11-36)20-14(35-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(32-3)18(34-5)16(9-12)33-4/h6-10H,11,36H2,1-5H3,(H2,25,26,27,28,29).
What are the key properties of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one?
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 516.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 143265872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).