1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C22H18ClF6N5O4 — CID 88536844

About 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 88536844) has the molecular formula C22H18ClF6N5O4 and a molecular weight of 565.86 g/mol. Its IUPAC name is 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 88536844
• Molecular Formula: C22H18ClF6N5O4
• Molecular Weight: 565.86 g/mol
• Exact Mass: 565.10
• IUPAC Name: 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H17ClF3N5O2.C2HF3O2/c1-11-6-14(8-15(21)18(11)31-17-9-16(25-2)26-10-27-17)29-19(30)28-13-5-3-4-12(7-13)20(22,23)24;3-2(4,5)1(6)7/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30);(H,6,7)
• InChIKey: NDLLRKWHBRHOIA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.86
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 88536844) is 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is NDLLRKWHBRHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2.C2HF3O2/c1-11-6-14(8-15(21)18(11)31-17-9-16(25-2)26-10-27-17)29-19(30)28-13-5-3-4-12(7-13)20(22,23)24;3-2(4,5)1(6)7/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30);(H,6,7).

What are the key properties of 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?

1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 565.86 g/mol, XLogP of 6.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88536844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).