sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate

C23H25FN6NaO8P — CID 169430961

About sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate

sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate (PubChem CID 169430961) has the molecular formula C23H25FN6NaO8P and a molecular weight of 586.45 g/mol. Its IUPAC name is sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate
• PubChem CID: 169430961
• Molecular Formula: C23H25FN6NaO8P
• Molecular Weight: 586.45 g/mol
• Exact Mass: 586.14
• IUPAC Name: sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])O)C(=O)C(C)(C)O4)n2)cc(C)c1OC.[Na+]
• InChI: InChI=1S/C23H26FN6O8P.Na/c1-12-8-13(9-16(35-4)18(12)36-5)26-22-25-10-14(24)19(29-22)27-17-7-6-15-20(28-17)30(11-37-39(32,33)34)21(31)23(2,3)38-15;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);/q;+1/p-1
• InChIKey: SBWAOOBVQZKRIP-UHFFFAOYSA-M
• XLogP: -0.23
• TPSA: 180.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate?

The IUPAC name of sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate (CID 169430961) is sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate.

What is the SMILES notation for sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate?

The canonical SMILES for sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])O)C(=O)C(C)(C)O4)n2)cc(C)c1OC.[Na+].

What is the InChIKey of sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate?

The InChIKey is SBWAOOBVQZKRIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26FN6O8P.Na/c1-12-8-13(9-16(35-4)18(12)36-5)26-22-25-10-14(24)19(29-22)27-17-7-6-15-20(28-17)30(11-37-39(32,33)34)21(31)23(2,3)38-15;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);/q;+1/p-1.

What are the key properties of sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate?

sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate has a molecular weight of 586.45 g/mol, XLogP of -0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate is sourced from PubChem (CID 169430961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).