1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

C23H19F3N6O2 — CID 122311814

About 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122311814) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 122311814
• Molecular Formula: C23H19F3N6O2
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.15
• IUPAC Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)ncn2)n1
• InChI: InChI=1S/C23H19F3N6O2/c1-14-11-15(2)32(31-14)20-12-21(28-13-27-20)34-17-9-7-16(8-10-17)29-22(33)30-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3,(H2,29,30,33)
• InChIKey: YVTKAMJJGPGKCH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122311814) is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)ncn2)n1.

What is the InChIKey of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is YVTKAMJJGPGKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-14-11-15(2)32(31-14)20-12-21(28-13-27-20)34-17-9-7-16(8-10-17)29-22(33)30-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3,(H2,29,30,33).

What are the key properties of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 468.44 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122311814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).