1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H19F3N6O3 — CID 122313875

About 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122313875) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 122313875
• Molecular Formula: C23H19F3N6O3
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.15
• IUPAC Name: 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1ncn(-c2cc(Oc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)ncn2)c1C
• InChI: InChI=1S/C23H19F3N6O3/c1-14-15(2)32(13-29-14)20-11-21(28-12-27-20)34-18-7-3-16(4-8-18)30-22(33)31-17-5-9-19(10-6-17)35-23(24,25)26/h3-13H,1-2H3,(H2,30,31,33)
• InChIKey: ZHDJEHCJPMSCBZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122313875) is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1ncn(-c2cc(Oc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)ncn2)c1C.

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

The InChIKey is ZHDJEHCJPMSCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-14-15(2)32(13-29-14)20-11-21(28-12-27-20)34-18-7-3-16(4-8-18)30-22(33)31-17-5-9-19(10-6-17)35-23(24,25)26/h3-13H,1-2H3,(H2,30,31,33).

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

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 484.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122313875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).