methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C21H16F4N4O5 — CID 166662681

About methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662681) has the molecular formula C21H16F4N4O5 and a molecular weight of 480.37 g/mol. Its IUPAC name is methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
• PubChem CID: 166662681
• Molecular Formula: C21H16F4N4O5
• Molecular Weight: 480.37 g/mol
• Exact Mass: 480.11
• IUPAC Name: methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
• SMILES: COC(=O)C12CCCC1C(c1cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc1C#N)=NO2
• InChI: InChI=1S/C21H16F4N4O5/c1-28-15(21(23,24)25)8-16(30)29(19(28)32)14-7-11(10(9-26)6-13(14)22)17-12-4-3-5-20(12,34-27-17)18(31)33-2/h6-8,12H,3-5H2,1-2H3
• InChIKey: WZYWOYPJHMYJIQ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 115.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.37
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?

The IUPAC name of methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662681) is methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

What is the SMILES notation for methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?

The canonical SMILES for methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CCCC1C(c1cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc1C#N)=NO2.

What is the InChIKey of methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?

The InChIKey is WZYWOYPJHMYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O5/c1-28-15(21(23,24)25)8-16(30)29(19(28)32)14-7-11(10(9-26)6-13(14)22)17-12-4-3-5-20(12,34-27-17)18(31)33-2/h6-8,12H,3-5H2,1-2H3.

What are the key properties of methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?

methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 480.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).