2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C75H61F16N23O8 — CID 162054598

About 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 162054598) has the molecular formula C75H61F16N23O8 and a molecular weight of 1716.43 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• PubChem CID: 162054598
• Molecular Formula: C75H61F16N23O8
• Molecular Weight: 1716.43 g/mol
• Exact Mass: 1715.48
• IUPAC Name: 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• SMILES: CN(CC(F)(F)F)c1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(N(C(F)(F)F)C(F)(F)F)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(NCC(F)(F)F)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)cnc2n(C)c1=O
• InChI: InChI=1S/C20H18F4N6O2.C19H13F7N6O2.C19H16F4N6O2.C17H14FN5O2/c1-28(9-20(22,23)24)16-13(8-26)14(12-6-11(21)5-4-10(12)7-25)15-17(27-16)29(2)19(32)30(3)18(15)31;1-30-15-13(16(33)31(2)17(30)34)12(10-5-9(20)4-3-8(10)6-27)11(7-28)14(29-15)32(18(21,22)23)19(24,25)26;1-28-16-14(17(30)29(2)18(28)31)13(11-5-10(20)4-3-9(11)6-24)12(7-25)15(27-16)26-8-19(21,22)23;1-22-15-14(16(24)23(2)17(22)25)13(10(7-20)8-21-15)12-5-11(18)4-3-9(12)6-19/h4-6H,8-9,26H2,1-3H3;3-5H,7,28H2,1-2H3;3-5H,7-8,25H2,1-2H3,(H,26,27);3-5,8H,7,20H2,1-2H3
• InChIKey: YYZVOOKBCITFJW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 445.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.43
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The IUPAC name of 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 162054598) is 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

What is the SMILES notation for 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The canonical SMILES for 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is CN(CC(F)(F)F)c1nc2c(c(-c3cc(F)ccc3C#N)c1CN)c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(N(C(F)(F)F)C(F)(F)F)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(NCC(F)(F)F)nc2n(C)c1=O.Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)cnc2n(C)c1=O.

What is the InChIKey of 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The InChIKey is YYZVOOKBCITFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N6O2.C19H13F7N6O2.C19H16F4N6O2.C17H14FN5O2/c1-28(9-20(22,23)24)16-13(8-26)14(12-6-11(21)5-4-10(12)7-25)15-17(27-16)29(2)19(32)30(3)18(15)31;1-30-15-13(16(33)31(2)17(30)34)12(10-5-9(20)4-3-8(10)6-27)11(7-28)14(29-15)32(18(21,22)23)19(24,25)26;1-28-16-14(17(30)29(2)18(28)31)13(11-5-10(20)4-3-9(11)6-24)12(7-25)15(27-16)26-8-19(21,22)23;1-22-15-14(16(24)23(2)17(22)25)13(10(7-20)8-21-15)12-5-11(18)4-3-9(12)6-19/h4-6H,8-9,26H2,1-3H3;3-5H,7,28H2,1-2H3;3-5H,7-8,25H2,1-2H3,(H,26,27);3-5,8H,7,20H2,1-2H3.

What are the key properties of 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 1716.43 g/mol, XLogP of 6.89, 13 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile;2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 162054598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).