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

C24H12F3N6Na2O6P — CID 86304830

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

disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86304830) has the molecular formula C24H12F3N6Na2O6P and a molecular weight of 614.34 g/mol. Its IUPAC name is disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• PubChem CID: 86304830
• Molecular Formula: C24H12F3N6Na2O6P
• Molecular Weight: 614.34 g/mol
• Exact Mass: 614.03
• IUPAC Name: disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
• SMILES: N#Cc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
• InChI: InChI=1S/C24H14F3N6O6P.2Na/c25-24(26,27)14-2-1-3-16(8-14)33-21-17(22(34)32(23(33)35)12-39-40(36,37)38)11-30-19-7-6-18(31-20(19)21)13-4-5-15(9-28)29-10-13;;/h1-8,10-11H,12H2,(H2,36,37,38);;/q;2*+1/p-2
• InChIKey: YKYZMRVKAVQZPL-UHFFFAOYSA-L
• XLogP: -4.14
• TPSA: 178.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.34
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The IUPAC name of disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86304830) is disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

What is the SMILES notation for disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?

The canonical SMILES for disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is N#Cc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+].

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

The InChIKey is YKYZMRVKAVQZPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H14F3N6O6P.2Na/c25-24(26,27)14-2-1-3-16(8-14)33-21-17(22(34)32(23(33)35)12-39-40(36,37)38)11-30-19-7-6-18(31-20(19)21)13-4-5-15(9-28)29-10-13;;/h1-8,10-11H,12H2,(H2,36,37,38);;/q;2*+1/p-2.

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

disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 614.34 g/mol, XLogP of -4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[9-(6-cyano-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 86304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).