9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C94H55F12N21O11S2 — CID 160827759

About 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 160827759) has the molecular formula C94H55F12N21O11S2 and a molecular weight of 1946.72 g/mol. Its IUPAC name is 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 160827759
• Molecular Formula: C94H55F12N21O11S2
• Molecular Weight: 1946.72 g/mol
• Exact Mass: 1945.36
• IUPAC Name: 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
• InChI: InChI=1S/C25H16F3N5O3.C23H11F3N6O2.C23H14F3N5O4S.C23H14F3N5O2S/c1-13(34)9-16-6-5-14(11-29-16)19-7-8-20-21(31-19)22-18(12-30-20)23(35)32-24(36)33(22)17-4-2-3-15(10-17)25(26,27)28;1-27-18-8-5-12(10-29-18)16-6-7-17-19(30-16)20-15(11-28-17)21(33)31-22(34)32(20)14-4-2-3-13(9-14)23(24,25)26;1-36(34,35)18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26;1-34-18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26/h2-8,10-12H,9H2,1H3,(H,32,35,36);2-11H,(H,31,33,34);2-11H,1H3,(H,30,32,33);2-11H,1H3,(H,30,32,33)
• InChIKey: SGKFUPHMCAIKQX-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 429.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1946.72
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 160827759) is 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.

What is the InChIKey of 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is SGKFUPHMCAIKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O3.C23H11F3N6O2.C23H14F3N5O4S.C23H14F3N5O2S/c1-13(34)9-16-6-5-14(11-29-16)19-7-8-20-21(31-19)22-18(12-30-20)23(35)32-24(36)33(22)17-4-2-3-15(10-17)25(26,27)28;1-27-18-8-5-12(10-29-18)16-6-7-17-19(30-16)20-15(11-28-17)21(33)31-22(34)32(20)14-4-2-3-13(9-14)23(24,25)26;1-36(34,35)18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26;1-34-18-8-5-12(10-28-18)16-6-7-17-19(29-16)20-15(11-27-17)21(32)30-22(33)31(20)14-4-2-3-13(9-14)23(24,25)26/h2-8,10-12H,9H2,1H3,(H,32,35,36);2-11H,(H,31,33,34);2-11H,1H3,(H,30,32,33);2-11H,1H3,(H,30,32,33).

What are the key properties of 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1946.72 g/mol, XLogP of 15.62, 12 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 160827759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).