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

C18H14ClF4N3O5 — CID 146310860

IUPACmethyl 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
SMILESCOC(=O)CC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H14ClF4N3O5/c1-17(7-15(28)30-2)6-11(25-31-17)8-3-12(10(20)4-9(8)19)26-14(27)5-13(18(21,22)23)24-16(26)29/h3-5H,6-7H2,1-2H3,(H,24,29)
InChIKeySYMYHOZGIWLSOU-UHFFFAOYSA-N
MW463.77 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 146310860) has the molecular formula C18H14ClF4N3O5 and a molecular weight of 463.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID146310860
Molecular FormulaC18H14ClF4N3O5
Molecular Weight463.77 g/mol
Exact Mass463.06
IUPAC Namemethyl 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
SMILESCOC(=O)CC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H14ClF4N3O5/c1-17(7-15(28)30-2)6-11(25-31-17)8-3-12(10(20)4-9(8)19)26-14(27)5-13(18(21,22)23)24-16(26)29/h3-5H,6-7H2,1-2H3,(H,24,29)
InChIKeySYMYHOZGIWLSOU-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of 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?
The InChIKey is SYMYHOZGIWLSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O5/c1-17(7-15(28)30-2)6-11(25-31-17)8-3-12(10(20)4-9(8)19)26-14(27)5-13(18(21,22)23)24-16(26)29/h3-5H,6-7H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 146310860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).