1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea

C23H15F6N5O2 — CID 122308965

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122308965) has the molecular formula C23H15F6N5O2 and a molecular weight of 507.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
• PubChem CID: 122308965
• Molecular Formula: C23H15F6N5O2
• Molecular Weight: 507.39 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
• SMILES: O=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H15F6N5O2/c24-22(25,26)14-9-15(23(27,28)29)11-17(10-14)33-21(35)32-16-3-5-18(6-4-16)36-20-12-19(30-13-31-20)34-7-1-2-8-34/h1-13H,(H2,32,33,35)
• InChIKey: VWVQJBGZUHOOJD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122308965) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is O=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

The InChIKey is VWVQJBGZUHOOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O2/c24-22(25,26)14-9-15(23(27,28)29)11-17(10-14)33-21(35)32-16-3-5-18(6-4-16)36-20-12-19(30-13-31-20)34-7-1-2-8-34/h1-13H,(H2,32,33,35).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 507.39 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122308965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).