4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile

C19H12F3N3O3 — CID 156716119

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716119) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

• Compound Name: 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile
• PubChem CID: 156716119
• Molecular Formula: C19H12F3N3O3
• Molecular Weight: 387.32 g/mol
• Exact Mass: 387.08
• IUPAC Name: 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile
• SMILES: Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N
• InChI: InChI=1S/C19H12F3N3O3/c1-11-4-2-3-5-14(11)28-15-8-13(7-6-12(15)10-23)25-17(26)9-16(19(20,21)22)24-18(25)27/h2-9H,1H3,(H,24,27)
• InChIKey: SFOOZUUVSMCZJX-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.32
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?

The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile (CID 156716119) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile.

What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?

The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1C#N.

What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?

The InChIKey is SFOOZUUVSMCZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c1-11-4-2-3-5-14(11)28-15-8-13(7-6-12(15)10-23)25-17(26)9-16(19(20,21)22)24-18(25)27/h2-9H,1H3,(H,24,27).

What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile has a molecular weight of 387.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).