3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate

C17H15F4N3O5 — CID 169156776

IUPAC3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
SMILESCC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C
InChIInChI=1S/C17H15F4N3O5/c1-7-4-11(18)12(5-10(7)15(27)29-9(3)8(2)25)23-14(26)6-13(17(19,20)21)24(22)16(23)28/h4-6,9H,22H2,1-3H3
InChIKeyQTTLYJYMCKUSHI-UHFFFAOYSA-N
MW417.32 g/mol
LogP1.31
Rot. Bonds4

About 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate

3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate (PubChem CID 169156776) has the molecular formula C17H15F4N3O5 and a molecular weight of 417.32 g/mol. Its IUPAC name is 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
PubChem CID169156776
Molecular FormulaC17H15F4N3O5
Molecular Weight417.32 g/mol
Exact Mass417.09
IUPAC Name3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
SMILESCC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C
InChIInChI=1S/C17H15F4N3O5/c1-7-4-11(18)12(5-10(7)15(27)29-9(3)8(2)25)23-14(26)6-13(17(19,20)21)24(22)16(23)28/h4-6,9H,22H2,1-3H3
InChIKeyQTTLYJYMCKUSHI-UHFFFAOYSA-N
XLogP1.31
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
CID 59900054
(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156790
2-[4-fluoro-2-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
CID 169156804
[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 87460821
[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 170444611
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471617
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
4-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenoxy]-2,3,5,6-tetrafluorobenzonitrile
CID 18402980

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate?
The IUPAC name of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate (CID 169156776) is 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate.
What is the SMILES notation for 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate?
The canonical SMILES for 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate is CC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1C.
What is the InChIKey of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate?
The InChIKey is QTTLYJYMCKUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O5/c1-7-4-11(18)12(5-10(7)15(27)29-9(3)8(2)25)23-14(26)6-13(17(19,20)21)24(22)16(23)28/h4-6,9H,22H2,1-3H3.
What are the key properties of 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate?
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate has a molecular weight of 417.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate is sourced from PubChem (CID 169156776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).