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

C23H15Cl2F3N6O2 — CID 78321942

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 78321942) has the molecular formula C23H15Cl2F3N6O2 and a molecular weight of 535.31 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 78321942
• Molecular Formula: C23H15Cl2F3N6O2
• Molecular Weight: 535.31 g/mol
• Exact Mass: 534.06
• IUPAC Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cn2)cc1
• InChI: InChI=1S/C23H15Cl2F3N6O2/c24-14-8-17(20(29)30-9-14)12-1-4-16(5-2-12)36-22-31-10-15(11-32-22)33-21(35)34-19-6-3-13(7-18(19)25)23(26,27)28/h1-11H,(H2,29,30)(H2,33,34,35)
• InChIKey: AYHIQGDDUSRXIO-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 115.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.31
LogP ≤ 5	6.88
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-chloro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 78321942) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cn2)cc1.

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

The InChIKey is AYHIQGDDUSRXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N6O2/c24-14-8-17(20(29)30-9-14)12-1-4-16(5-2-12)36-22-31-10-15(11-32-22)33-21(35)34-19-6-3-13(7-18(19)25)23(26,27)28/h1-11H,(H2,29,30)(H2,33,34,35).

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 535.31 g/mol, XLogP of 6.88, 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-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78321942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).