1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea

C28H25F3N6O4 — CID 58659418

About 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea

1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea (PubChem CID 58659418) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 58659418
• Molecular Formula: C28H25F3N6O4
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2cc(Nc3ccc(O)cc3)ncn2)cc1)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F3N6O4/c29-28(30,31)23-15-20(5-10-24(23)37-11-13-40-14-12-37)36-27(39)35-19-3-8-22(9-4-19)41-26-16-25(32-17-33-26)34-18-1-6-21(38)7-2-18/h1-10,15-17,38H,11-14H2,(H,32,33,34)(H2,35,36,39)
• InChIKey: WGTQRWXKSITTDP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 120.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea (CID 58659418) is 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2cc(Nc3ccc(O)cc3)ncn2)cc1)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?

The InChIKey is WGTQRWXKSITTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O4/c29-28(30,31)23-15-20(5-10-24(23)37-11-13-40-14-12-37)36-27(39)35-19-3-8-22(9-4-19)41-26-16-25(32-17-33-26)34-18-1-6-21(38)7-2-18/h1-10,15-17,38H,11-14H2,(H,32,33,34)(H2,35,36,39).

What are the key properties of 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?

1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 566.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4-hydroxyanilino)pyrimidin-4-yl]oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58659418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).