9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C128H79F12N19O5 — CID 161471260

About 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 161471260) has the molecular formula C128H79F12N19O5 and a molecular weight of 2191.14 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 161471260
• Molecular Formula: C128H79F12N19O5
• Molecular Weight: 2191.14 g/mol
• Exact Mass: 2189.63
• IUPAC Name: 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C.O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
• InChI: InChI=1S/C28H15F4N3O.C26H18N4O.C25H12F4N4O.C25H15F4N3O.C24H19N5O/c29-23-8-7-20(13-22(23)28(30,31)32)35-26(36)10-6-18-14-34-25-9-5-16(12-21(25)27(18)35)19-11-17-3-1-2-4-24(17)33-15-19;1-16-4-8-21(12-17(16)2)30-25(31)11-7-20-15-28-23-9-5-18(13-22(23)26(20)30)19-6-10-24(27-3)29-14-19;1-30-22-8-3-15(12-32-22)14-2-7-21-18(10-14)24-16(13-31-21)4-9-23(34)33(24)17-5-6-20(26)19(11-17)25(27,28)29;1-14-2-3-16(12-30-14)15-4-8-22-19(10-15)24-17(13-31-22)5-9-23(33)32(24)18-6-7-21(26)20(11-18)25(27,28)29;1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18/h1-15H;4-15H,1-2H3;2-13H;2-13H,1H3;3-13H,1-2H3,(H2,25,27,28)
• InChIKey: WDCPMXFGYYRJMA-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 286.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.14
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 161471260) is 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)cc1C.O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.

What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is WDCPMXFGYYRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F4N3O.C26H18N4O.C25H12F4N4O.C25H15F4N3O.C24H19N5O/c29-23-8-7-20(13-22(23)28(30,31)32)35-26(36)10-6-18-14-34-25-9-5-16(12-21(25)27(18)35)19-11-17-3-1-2-4-24(17)33-15-19;1-16-4-8-21(12-17(16)2)30-25(31)11-7-20-15-28-23-9-5-18(13-22(23)26(20)30)19-6-10-24(27-3)29-14-19;1-30-22-8-3-15(12-32-22)14-2-7-21-18(10-14)24-16(13-31-21)4-9-23(34)33(24)17-5-6-20(26)19(11-17)25(27,28)29;1-14-2-3-16(12-30-14)15-4-8-22-19(10-15)24-17(13-31-22)5-9-23(33)32(24)18-6-7-21(26)20(11-18)25(27,28)29;1-14-3-6-19(9-15(14)2)29-22(30)8-5-17-11-26-21-7-4-16(10-20(21)23(17)29)18-12-27-24(25)28-13-18/h1-15H;4-15H,1-2H3;2-13H;2-13H,1H3;3-13H,1-2H3,(H2,25,27,28).

What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 2191.14 g/mol, XLogP of 29.25, 10 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 161471260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).