2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide

C25H31F3N4O4 — CID 138750965

About 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide (PubChem CID 138750965) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide
• PubChem CID: 138750965
• Molecular Formula: C25H31F3N4O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide
• SMILES: Cc1nc(CC(=O)NC2(C)CCOCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H31F3N4O4/c1-15(17-5-4-6-18(13-17)25(26,27)28)29-22-21(23-35-11-12-36-23)19(30-16(2)31-22)14-20(33)32-24(3)7-9-34-10-8-24/h4-6,13,15,23H,7-12,14H2,1-3H3,(H,32,33)(H,29,30,31)/t15-/m1/s1
• InChIKey: SBNGHKDLIHFFCP-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide?

The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide (CID 138750965) is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide.

What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide?

The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide is Cc1nc(CC(=O)NC2(C)CCOCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide?

The InChIKey is SBNGHKDLIHFFCP-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-15(17-5-4-6-18(13-17)25(26,27)28)29-22-21(23-35-11-12-36-23)19(30-16(2)31-22)14-20(33)32-24(3)7-9-34-10-8-24/h4-6,13,15,23H,7-12,14H2,1-3H3,(H,32,33)(H,29,30,31)/t15-/m1/s1.

What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide?

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide has a molecular weight of 508.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(4-methyloxan-4-yl)acetamide is sourced from PubChem (CID 138750965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).