1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea

C25H19ClF3N5OS — CID 58397076

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea (PubChem CID 58397076) has the molecular formula C25H19ClF3N5OS and a molecular weight of 529.98 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea
• PubChem CID: 58397076
• Molecular Formula: C25H19ClF3N5OS
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.10
• IUPAC Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea
• SMILES: CCc1nccc(-c2cccnc2Sc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)n1
• InChI: InChI=1S/C25H19ClF3N5OS/c1-2-22-30-13-11-20(33-22)18-4-3-12-31-23(18)36-17-8-6-16(7-9-17)32-24(35)34-21-14-15(25(27,28)29)5-10-19(21)26/h3-14H,2H2,1H3,(H2,32,34,35)
• InChIKey: MABGNNDBJSRZOL-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea?

The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea (CID 58397076) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea.

What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea?

The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea is CCc1nccc(-c2cccnc2Sc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)n1.

What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea?

The InChIKey is MABGNNDBJSRZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5OS/c1-2-22-30-13-11-20(33-22)18-4-3-12-31-23(18)36-17-8-6-16(7-9-17)32-24(35)34-21-14-15(25(27,28)29)5-10-19(21)26/h3-14H,2H2,1H3,(H2,32,34,35).

What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea?

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea has a molecular weight of 529.98 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]sulfanyl]phenyl]urea is sourced from PubChem (CID 58397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).