2-[6-(aminomethyl)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C20H18F4N6O2 — CID 11626562

About 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)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 11626562) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is 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)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• PubChem CID: 11626562
• Molecular Formula: C20H18F4N6O2
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.14
• IUPAC Name: 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
• InChI: InChI=1S/C20H18F4N6O2/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/h4-6H,8-9,26H2,1-3H3
• InChIKey: NLNLKFPAWWPLKR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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)-1,3-dimethyl-7-[methyl(2,2,2-trifluoroethyl)amino]-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 11626562) is 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)-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)-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.

What is the InChIKey of 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 NLNLKFPAWWPLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N6O2/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/h4-6H,8-9,26H2,1-3H3.

What are the key properties of 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)-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 450.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 11626562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).