4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile

C25H17F3N4O2 — CID 90197065

About 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile

4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile (PubChem CID 90197065) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile
• PubChem CID: 90197065
• Molecular Formula: C25H17F3N4O2
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.13
• IUPAC Name: 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile
• SMILES: Cc1c(-c2cccnc2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17F3N4O2/c1-15-21(20-7-4-12-30-22(20)17-10-8-16(14-29)9-11-17)23(33)31(2)24(34)32(15)19-6-3-5-18(13-19)25(26,27)28/h3-13H,1-2H3
• InChIKey: NHUXWGRXHLUFBI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 80.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile?

The IUPAC name of 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile (CID 90197065) is 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile is Cc1c(-c2cccnc2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile?

The InChIKey is NHUXWGRXHLUFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2/c1-15-21(20-7-4-12-30-22(20)17-10-8-16(14-29)9-11-17)23(33)31(2)24(34)32(15)19-6-3-5-18(13-19)25(26,27)28/h3-13H,1-2H3.

What are the key properties of 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile?

4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile has a molecular weight of 462.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 90197065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).