ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C18H18ClF4N3O5 — CID 141449764

About ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 141449764) has the molecular formula C18H18ClF4N3O5 and a molecular weight of 467.80 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
• PubChem CID: 141449764
• Molecular Formula: C18H18ClF4N3O5
• Molecular Weight: 467.80 g/mol
• Exact Mass: 467.09
• IUPAC Name: ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
• SMILES: CCOC(=O)C1(C)CC(c2cc(N3C(O)C=C(C(F)(F)F)NC3O)c(F)cc2Cl)=NO1
• InChI: InChI=1S/C18H18ClF4N3O5/c1-3-30-15(28)17(2)7-11(25-31-17)8-4-12(10(20)5-9(8)19)26-14(27)6-13(18(21,22)23)24-16(26)29/h4-6,14,16,24,27,29H,3,7H2,1-2H3
• InChIKey: ZMRDRGIXUBEQMQ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 103.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.80
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The IUPAC name of ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 141449764) is ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The canonical SMILES for ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(N3C(O)C=C(C(F)(F)F)NC3O)c(F)cc2Cl)=NO1.

What is the InChIKey of ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The InChIKey is ZMRDRGIXUBEQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF4N3O5/c1-3-30-15(28)17(2)7-11(25-31-17)8-4-12(10(20)5-9(8)19)26-14(27)6-13(18(21,22)23)24-16(26)29/h4-6,14,16,24,27,29H,3,7H2,1-2H3.

What are the key properties of ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 467.80 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 141449764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).