1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea

C23H14ClF5N6O2 — CID 118596528

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 118596528) has the molecular formula C23H14ClF5N6O2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596528
• Molecular Formula: C23H14ClF5N6O2
• Molecular Weight: 536.85 g/mol
• Exact Mass: 536.08
• IUPAC Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3c(F)ccc(C(F)(F)F)c3F)cn2)cc1
• InChI: InChI=1S/C23H14ClF5N6O2/c24-12-7-15(20(30)31-8-12)11-1-3-14(4-2-11)37-22-32-9-13(10-33-22)34-21(36)35-19-17(25)6-5-16(18(19)26)23(27,28)29/h1-10H,(H2,30,31)(H2,34,35,36)
• InChIKey: AOIWVXMKNDTQAG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 115.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.85
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea (CID 118596528) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3c(F)ccc(C(F)(F)F)c3F)cn2)cc1.

What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is AOIWVXMKNDTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF5N6O2/c24-12-7-15(20(30)31-8-12)11-1-3-14(4-2-11)37-22-32-9-13(10-33-22)34-21(36)35-19-17(25)6-5-16(18(19)26)23(27,28)29/h1-10H,(H2,30,31)(H2,34,35,36).

What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea?

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 536.85 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,6-difluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).