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

C19H13F7N6O2 — CID 11620113

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)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 11620113) has the molecular formula C19H13F7N6O2 and a molecular weight of 490.34 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.

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
• PubChem CID: 11620113
• Molecular Formula: C19H13F7N6O2
• Molecular Weight: 490.34 g/mol
• Exact Mass: 490.10
• IUPAC Name: 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
• SMILES: Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(N(C(F)(F)F)C(F)(F)F)nc2n(C)c1=O
• InChI: InChI=1S/C19H13F7N6O2/c1-30-15-13(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/h3-5H,7,28H2,1-2H3
• InChIKey: NAVFRWGPYJGCQW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.34
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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?

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 (CID 11620113) is 2-[6-(aminomethyl)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-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?

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 is Cn1c(=O)c2c(-c3cc(F)ccc3C#N)c(CN)c(N(C(F)(F)F)C(F)(F)F)nc2n(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?

The InChIKey is NAVFRWGPYJGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N6O2/c1-30-15-13(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/h3-5H,7,28H2,1-2H3.

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)-7-[bis(trifluoromethyl)amino]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 490.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 11620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).