methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C19H14BrF4N3O5 — CID 166662487

About methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662487) has the molecular formula C19H14BrF4N3O5 and a molecular weight of 520.23 g/mol. Its IUPAC name is methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
• PubChem CID: 166662487
• Molecular Formula: C19H14BrF4N3O5
• Molecular Weight: 520.23 g/mol
• Exact Mass: 519.01
• IUPAC Name: methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
• SMILES: COC(=O)C12CCCC1C(c1cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc1Br)=NO2
• InChI: InChI=1S/C19H14BrF4N3O5/c1-31-16(29)18-4-2-3-9(18)15(26-32-18)8-5-12(11(21)6-10(8)20)27-14(28)7-13(19(22,23)24)25-17(27)30/h5-7,9H,2-4H2,1H3,(H,25,30)
• InChIKey: KTCISPDSGPOOIB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.23
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662487) is methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

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

The canonical SMILES for methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CCCC1C(c1cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc1Br)=NO2.

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

The InChIKey is KTCISPDSGPOOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4N3O5/c1-31-16(29)18-4-2-3-9(18)15(26-32-18)8-5-12(11(21)6-10(8)20)27-14(28)7-13(19(22,23)24)25-17(27)30/h5-7,9H,2-4H2,1H3,(H,25,30).

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

methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 520.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-bromo-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).