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

C17H12ClF4N3O5 — CID 150447025

IUPACmethyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C17H12ClF4N3O5/c1-16(14(27)29-2)6-10(24-30-16)7-3-11(9(19)4-8(7)18)25-13(26)5-12(17(20,21)22)23-15(25)28/h3-5H,6H2,1-2H3,(H,23,28)
InChIKeyHMZBGQYRCWSPND-UHFFFAOYSA-N
MW449.74 g/mol
LogP2.39
Rot. Bonds3

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

methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 150447025) has the molecular formula C17H12ClF4N3O5 and a molecular weight of 449.74 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID150447025
Molecular FormulaC17H12ClF4N3O5
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC Namemethyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C17H12ClF4N3O5/c1-16(14(27)29-2)6-10(24-30-16)7-3-11(9(19)4-8(7)18)25-13(26)5-12(17(20,21)22)23-15(25)28/h3-5H,6H2,1-2H3,(H,23,28)
InChIKeyHMZBGQYRCWSPND-UHFFFAOYSA-N
XLogP2.39
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 140893800
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 140893805
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
ethyl 3-[2-chloro-5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 141741007
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-N-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 145100265
[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
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 145100271
3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100274
3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100283
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100290
methyl 2-[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]acetate
CID 146310860
3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 146310862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 150447025) is methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is HMZBGQYRCWSPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N3O5/c1-16(14(27)29-2)6-10(24-30-16)7-3-11(9(19)4-8(7)18)25-13(26)5-12(17(20,21)22)23-15(25)28/h3-5H,6H2,1-2H3,(H,23,28).
What are the key properties of methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 449.74 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 150447025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).