1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea

C21H20F5N5O3 — CID 167239346

About 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea

1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea (PubChem CID 167239346) has the molecular formula C21H20F5N5O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea
• PubChem CID: 167239346
• Molecular Formula: C21H20F5N5O3
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.15
• IUPAC Name: 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea
• SMILES: Cc1c(C(NC(=O)Nc2cnc(N3CCO[C@H](C)C3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C21H20F5N5O3/c1-10-9-31(3-4-33-10)19-27-7-13(8-28-19)29-20(32)30-18(21(24,25)26)16-11(2)14-5-12(22)6-15(23)17(14)34-16/h5-8,10,18H,3-4,9H2,1-2H3,(H2,29,30,32)/t10-,18?/m1/s1
• InChIKey: QQORIXYGCICUPL-DMPGVRBJSA-N
• XLogP: 4.46
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea?

The IUPAC name of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea (CID 167239346) is 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea?

The canonical SMILES for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea is Cc1c(C(NC(=O)Nc2cnc(N3CCO[C@H](C)C3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.

What is the InChIKey of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea?

The InChIKey is QQORIXYGCICUPL-DMPGVRBJSA-N. The full InChI is InChI=1S/C21H20F5N5O3/c1-10-9-31(3-4-33-10)19-27-7-13(8-28-19)29-20(32)30-18(21(24,25)26)16-11(2)14-5-12(22)6-15(23)17(14)34-16/h5-8,10,18H,3-4,9H2,1-2H3,(H2,29,30,32)/t10-,18?/m1/s1.

What are the key properties of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea?

1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea has a molecular weight of 485.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]urea is sourced from PubChem (CID 167239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).