2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide

C23H27F4N5O4 — CID 174210103

About 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide

2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide (PubChem CID 174210103) has the molecular formula C23H27F4N5O4 and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
• PubChem CID: 174210103
• Molecular Formula: C23H27F4N5O4
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
• SMILES: Cc1nc(NC(C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)NN2CCOCC2)n1
• InChI: InChI=1S/C23H27F4N5O4/c1-12(14-4-3-5-15(17(14)24)20(26)27)28-21-16(23-35-10-11-36-23)19(29-13(2)30-21)18(25)22(33)31-32-6-8-34-9-7-32/h3-5,12,18,20,23H,6-11H2,1-2H3,(H,31,33)(H,28,29,30)
• InChIKey: UXXOSFKIGYQXHB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide?

The IUPAC name of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide (CID 174210103) is 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide.

What is the SMILES notation for 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide?

The canonical SMILES for 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c(C2OCCO2)c(C(F)C(=O)NN2CCOCC2)n1.

What is the InChIKey of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide?

The InChIKey is UXXOSFKIGYQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O4/c1-12(14-4-3-5-15(17(14)24)20(26)27)28-21-16(23-35-10-11-36-23)19(29-13(2)30-21)18(25)22(33)31-32-6-8-34-9-7-32/h3-5,12,18,20,23H,6-11H2,1-2H3,(H,31,33)(H,28,29,30).

What are the key properties of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide?

2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide has a molecular weight of 513.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide is sourced from PubChem (CID 174210103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).