methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate

C20H20ClF4N3O6 — CID 67297667

IUPACmethyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H20ClF4N3O6/c1-19(2,17(31)26-6-5-16(30)33-4)34-13-8-12(11(22)7-10(13)21)28-15(29)9-14(20(23,24)25)27(3)18(28)32/h7-9H,5-6H2,1-4H3,(H,26,31)
InChIKeyIMXMBGZMOYXMEM-UHFFFAOYSA-N
MW509.84 g/mol
LogP2.18
Rot. Bonds7

About methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate

methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate (PubChem CID 67297667) has the molecular formula C20H20ClF4N3O6 and a molecular weight of 509.84 g/mol. Its IUPAC name is methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate
PubChem CID67297667
Molecular FormulaC20H20ClF4N3O6
Molecular Weight509.84 g/mol
Exact Mass509.10
IUPAC Namemethyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H20ClF4N3O6/c1-19(2,17(31)26-6-5-16(30)33-4)34-13-8-12(11(22)7-10(13)21)28-15(29)9-14(20(23,24)25)27(3)18(28)32/h7-9H,5-6H2,1-4H3,(H,26,31)
InChIKeyIMXMBGZMOYXMEM-UHFFFAOYSA-N
XLogP2.18
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.84
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
CID 87344183
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate
CID 67295719
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
CID 87344138
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
CID 11785664
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
methyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-3-methoxypent-2-enoate
CID 91362924
methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
CID 18619204
2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906750
2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
CID 167137276

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate (CID 67297667) is methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate is COC(=O)CCNC(=O)C(C)(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate?
The InChIKey is IMXMBGZMOYXMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O6/c1-19(2,17(31)26-6-5-16(30)33-4)34-13-8-12(11(22)7-10(13)21)28-15(29)9-14(20(23,24)25)27(3)18(28)32/h7-9H,5-6H2,1-4H3,(H,26,31).
What are the key properties of methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate?
methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate has a molecular weight of 509.84 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate is sourced from PubChem (CID 67297667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).