[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

C24H27FN5O9P — CID 154722556

IUPAC[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
SMILESCOc1cc(Nc2ncc(F)c(Cc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C24H27FN5O9P/c1-24(2)22(31)30(12-38-40(32,33)34)21-17(39-24)7-6-13(27-21)8-16-15(25)11-26-23(29-16)28-14-9-18(35-3)20(37-5)19(10-14)36-4/h6-7,9-11H,8,12H2,1-5H3,(H,26,28,29)(H2,32,33,34)
InChIKeySZRYVIMHMBVMMB-UHFFFAOYSA-N
MW579.48 g/mol
LogP2.94
Rot. Bonds10

About [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate (PubChem CID 154722556) has the molecular formula C24H27FN5O9P and a molecular weight of 579.48 g/mol. Its IUPAC name is [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
PubChem CID154722556
Molecular FormulaC24H27FN5O9P
Molecular Weight579.48 g/mol
Exact Mass579.15
IUPAC Name[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
SMILESCOc1cc(Nc2ncc(F)c(Cc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C24H27FN5O9P/c1-24(2)22(31)30(12-38-40(32,33)34)21-17(39-24)7-6-13(27-21)8-16-15(25)11-26-23(29-16)28-14-9-18(35-3)20(37-5)19(10-14)36-4/h6-7,9-11H,8,12H2,1-5H3,(H,26,28,29)(H2,32,33,34)
InChIKeySZRYVIMHMBVMMB-UHFFFAOYSA-N
XLogP2.94
TPSA174.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate 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]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?
The IUPAC name of [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate (CID 154722556) is [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?
The canonical SMILES for [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate is COc1cc(Nc2ncc(F)c(Cc3ccc4c(n3)N(COP(=O)(O)O)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]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?
The InChIKey is SZRYVIMHMBVMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN5O9P/c1-24(2)22(31)30(12-38-40(32,33)34)21-17(39-24)7-6-13(27-21)8-16-15(25)11-26-23(29-16)28-14-9-18(35-3)20(37-5)19(10-14)36-4/h6-7,9-11H,8,12H2,1-5H3,(H,26,28,29)(H2,32,33,34).
What are the key properties of [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?
[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate has a molecular weight of 579.48 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]methyl]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 154722556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).