1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H23F3N6O2 — CID 58588487

About 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58588487) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 58588487
• Molecular Formula: C26H23F3N6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(C)c2C)n1
• InChI: InChI=1S/C26H23F3N6O2/c1-15-16(2)22(37-23-19(8-5-12-31-23)21-11-13-32-24(30-3)34-21)10-9-20(15)35-25(36)33-18-7-4-6-17(14-18)26(27,28)29/h4-14H,1-3H3,(H,30,32,34)(H2,33,35,36)
• InChIKey: OQDBZYCVMSDIQJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58588487) is 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(C)c2C)n1.

What is the InChIKey of 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is OQDBZYCVMSDIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-15-16(2)22(37-23-19(8-5-12-31-23)21-11-13-32-24(30-3)34-21)10-9-20(15)35-25(36)33-18-7-4-6-17(14-18)26(27,28)29/h4-14H,1-3H3,(H,30,32,34)(H2,33,35,36).

What are the key properties of 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 508.50 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58588487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).