[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

C18H14ClF4N3O5 — CID 145100269

IUPAC[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H14ClF4N3O5/c1-8(27)30-7-17(2)6-12(25-31-17)9-3-13(11(20)4-10(9)19)26-15(28)5-14(18(21,22)23)24-16(26)29/h3-5H,6-7H2,1-2H3,(H,24,29)
InChIKeyBVBQLCKEBOBWKI-UHFFFAOYSA-N
MW463.77 g/mol
LogP2.78
Rot. Bonds4

About [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (PubChem CID 145100269) has the molecular formula C18H14ClF4N3O5 and a molecular weight of 463.77 g/mol. Its IUPAC name is [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
PubChem CID145100269
Molecular FormulaC18H14ClF4N3O5
Molecular Weight463.77 g/mol
Exact Mass463.06
IUPAC Name[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H14ClF4N3O5/c1-8(27)30-7-17(2)6-12(25-31-17)9-3-13(11(20)4-10(9)19)26-15(28)5-14(18(21,22)23)24-16(26)29/h3-5H,6-7H2,1-2H3,(H,24,29)
InChIKeyBVBQLCKEBOBWKI-UHFFFAOYSA-N
XLogP2.78
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The IUPAC name of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (CID 145100269) is [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The canonical SMILES for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The InChIKey is BVBQLCKEBOBWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O5/c1-8(27)30-7-17(2)6-12(25-31-17)9-3-13(11(20)4-10(9)19)26-15(28)5-14(18(21,22)23)24-16(26)29/h3-5H,6-7H2,1-2H3,(H,24,29).
What are the key properties of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate has a molecular weight of 463.77 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 145100269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).