[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C23H16F3N6O6P — CID 78425905

About [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 78425905) has the molecular formula C23H16F3N6O6P and a molecular weight of 560.39 g/mol. Its IUPAC name is [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 78425905
• Molecular Formula: C23H16F3N6O6P
• Molecular Weight: 560.39 g/mol
• Exact Mass: 560.08
• IUPAC Name: [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
• SMILES: Nc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
• InChI: InChI=1S/C23H16F3N6O6P/c24-23(25,26)13-2-1-3-14(8-13)32-20-15(21(33)31(22(32)34)11-38-39(35,36)37)10-28-17-6-5-16(30-19(17)20)12-4-7-18(27)29-9-12/h1-10H,11H2,(H2,27,29)(H2,35,36,37)
• InChIKey: OXXUDQCDGKRLCE-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 175.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 78425905) is [9-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is Nc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.

What is the InChIKey of [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

The InChIKey is OXXUDQCDGKRLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N6O6P/c24-23(25,26)13-2-1-3-14(8-13)32-20-15(21(33)31(22(32)34)11-38-39(35,36)37)10-28-17-6-5-16(30-19(17)20)12-4-7-18(27)29-9-12/h1-10H,11H2,(H2,27,29)(H2,35,36,37).

What are the key properties of [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?

[9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 560.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(6-amino-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 78425905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).