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

C19H16ClF4N3O5 — CID 146323887

IUPACethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H16ClF4N3O5/c1-4-31-16(29)18(2)8-12(25-32-18)9-5-13(11(21)6-10(9)20)27-15(28)7-14(19(22,23)24)26(3)17(27)30/h5-7H,4,8H2,1-3H3
InChIKeyZFQQLFKHTMIGJX-UHFFFAOYSA-N
MW477.80 g/mol
LogP2.79
Rot. Bonds4

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

ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 146323887) has the molecular formula C19H16ClF4N3O5 and a molecular weight of 477.80 g/mol. Its IUPAC name is ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID146323887
Molecular FormulaC19H16ClF4N3O5
Molecular Weight477.80 g/mol
Exact Mass477.07
IUPAC Nameethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H16ClF4N3O5/c1-4-31-16(29)18(2)8-12(25-32-18)9-5-13(11(21)6-10(9)20)27-15(28)7-14(19(22,23)24)26(3)17(27)30/h5-7H,4,8H2,1-3H3
InChIKeyZFQQLFKHTMIGJX-UHFFFAOYSA-N
XLogP2.79
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167685208
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 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378678
2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
CID 167137276
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378738
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378751

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 146323887) is ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is ZFQQLFKHTMIGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O5/c1-4-31-16(29)18(2)8-12(25-32-18)9-5-13(11(21)6-10(9)20)27-15(28)7-14(19(22,23)24)26(3)17(27)30/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 477.80 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 146323887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).