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

C24H19F3N6O2S — CID 69377251

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

1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 69377251) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea
• PubChem CID: 69377251
• Molecular Formula: C24H19F3N6O2S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.12
• IUPAC Name: 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(N(C(N)=O)c3ccc(SC(F)(F)F)cc3)cc2)n1
• InChI: InChI=1S/C24H19F3N6O2S/c1-29-23-31-14-12-20(32-23)19-3-2-13-30-21(19)35-17-8-4-15(5-9-17)33(22(28)34)16-6-10-18(11-7-16)36-24(25,26)27/h2-14H,1H3,(H2,28,34)(H,29,31,32)
• InChIKey: IDIBBUBHNWLUTD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 69377251) is 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(N(C(N)=O)c3ccc(SC(F)(F)F)cc3)cc2)n1.

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

The InChIKey is IDIBBUBHNWLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-29-23-31-14-12-20(32-23)19-3-2-13-30-21(19)35-17-8-4-15(5-9-17)33(22(28)34)16-6-10-18(11-7-16)36-24(25,26)27/h2-14H,1H3,(H2,28,34)(H,29,31,32).

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

1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 512.52 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 69377251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).