1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C19H15ClF3N5O2 — CID 50994967

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

1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50994967) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 50994967
• Molecular Formula: C19H15ClF3N5O2
• Molecular Weight: 437.81 g/mol
• Exact Mass: 437.09
• IUPAC Name: 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
• InChI: InChI=1S/C19H15ClF3N5O2/c1-24-16-9-17(26-10-25-16)30-15-6-5-13(8-14(15)20)28-18(29)27-12-4-2-3-11(7-12)19(21,22)23/h2-10H,1H3,(H,24,25,26)(H2,27,28,29)
• InChIKey: GUMKQZCYHBFLDF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.81
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50994967) is 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1.

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

The InChIKey is GUMKQZCYHBFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c1-24-16-9-17(26-10-25-16)30-15-6-5-13(8-14(15)20)28-18(29)27-12-4-2-3-11(7-12)19(21,22)23/h2-10H,1H3,(H,24,25,26)(H2,27,28,29).

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

1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 437.81 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50994967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).