2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C19H14F4N6O2 — CID 66656214

About 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 66656214) has the molecular formula C19H14F4N6O2 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• PubChem CID: 66656214
• Molecular Formula: C19H14F4N6O2
• Molecular Weight: 434.35 g/mol
• Exact Mass: 434.11
• IUPAC Name: 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• SMILES: Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(/N=C/C(F)(F)F)nc2n(C)c1=O
• InChI: InChI=1S/C19H14F4N6O2/c1-28-16-14(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/h3-5,8H,7,25H2,1-2H3/b26-8+
• InChIKey: IAUDWOPHWHKSJV-MWRNPHMMSA-N
• XLogP: 2.03
• TPSA: 119.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.35
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The IUPAC name of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 66656214) is 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

What is the SMILES notation for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The canonical SMILES for 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(/N=C/C(F)(F)F)nc2n(C)c1=O.

What is the InChIKey of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

The InChIKey is IAUDWOPHWHKSJV-MWRNPHMMSA-N. The full InChI is InChI=1S/C19H14F4N6O2/c1-28-16-14(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/h3-5,8H,7,25H2,1-2H3/b26-8+.

What are the key properties of 2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?

2-[6-(aminomethyl)-1,3-dimethyl-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 434.35 g/mol, XLogP of 2.03, 3 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-2,4-dioxo-7-(2,2,2-trifluoroethylideneamino)pyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 66656214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).