[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C23H16F3N6O6PS — CID 86302794

About [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86302794) has the molecular formula C23H16F3N6O6PS and a molecular weight of 592.45 g/mol. Its IUPAC name is [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 86302794
• Molecular Formula: C23H16F3N6O6PS
• Molecular Weight: 592.45 g/mol
• Exact Mass: 592.05
• IUPAC Name: [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• SMILES: CSc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
• InChI: InChI=1S/C23H16F3N6O6PS/c1-40-21-28-8-12(9-29-21)16-5-6-17-18(30-16)19-15(10-27-17)20(33)31(11-38-39(35,36)37)22(34)32(19)14-4-2-3-13(7-14)23(24,25)26/h2-10H,11H2,1H3,(H2,35,36,37)
• InChIKey: BQPXBRWBWKCTGZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 162.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86302794) is [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is CSc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.

What is the InChIKey of [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The InChIKey is BQPXBRWBWKCTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N6O6PS/c1-40-21-28-8-12(9-29-21)16-5-6-17-18(30-16)19-15(10-27-17)20(33)31(11-38-39(35,36)37)22(34)32(19)14-4-2-3-13(7-14)23(24,25)26/h2-10H,11H2,1H3,(H2,35,36,37).

What are the key properties of [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 592.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86302794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).