1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H16F4N6O2 — CID 143499629

About 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 143499629) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 143499629
• Molecular Formula: C22H16F4N6O2
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.13
• IUPAC Name: 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1cnc(-c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)n2)c1
• InChI: InChI=1S/C22H16F4N6O2/c1-32-11-18(28-12-32)20-27-8-7-19(31-20)34-15-5-6-17(16(23)10-15)30-21(33)29-14-4-2-3-13(9-14)22(24,25)26/h2-12H,1H3,(H2,29,30,33)
• InChIKey: LYWAVYOLLBNUOK-UHFFFAOYSA-N
• XLogP: 5.47
• 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	472.40
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 143499629) is 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cnc(-c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)n2)c1.

What is the InChIKey of 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is LYWAVYOLLBNUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-32-11-18(28-12-32)20-27-8-7-19(31-20)34-15-5-6-17(16(23)10-15)30-21(33)29-14-4-2-3-13(9-14)22(24,25)26/h2-12H,1H3,(H2,29,30,33).

What are the key properties of 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 472.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[2-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).