Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate

C17H13ClF4N2O5 — CID 11154830

IUPACmethyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
SMILESCN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2F)Cl)OC3(CC3)C(=O)OC)C(F)(F)F
InChIInChI=1S/C17H13ClF4N2O5/c1-23-12(17(20,21)22)7-13(25)24(15(23)27)10-6-11(8(18)5-9(10)19)29-16(3-4-16)14(26)28-2/h5-7H,3-4H2,1-2H3
InChIKeyFZFDYSTWHBHTDX-UHFFFAOYSA-N
MW436.70 g/mol
LogP2.80
Rot. Bonds5

About Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate

Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate (PubChem CID 11154830) has the molecular formula C17H13ClF4N2O5 and a molecular weight of 436.70 g/mol. Its IUPAC name is methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound NameMethyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate
PubChem CID11154830
Molecular FormulaC17H13ClF4N2O5
Molecular Weight436.70 g/mol
Exact Mass436.04
IUPAC Namemethyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
SMILESCN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2F)Cl)OC3(CC3)C(=O)OC)C(F)(F)F
InChIInChI=1S/C17H13ClF4N2O5/c1-23-12(17(20,21)22)7-13(25)24(15(23)27)10-6-11(8(18)5-9(10)19)29-16(3-4-16)14(26)28-2/h5-7H,3-4H2,1-2H3
InChIKeyFZFDYSTWHBHTDX-UHFFFAOYSA-N
XLogP2.80
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity755

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate with MolForge

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Related Compounds

2,4(1H,3H)-Pyrimidinedione, 3-(4-chloro-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)-
CID 135398
2,4(1H,3H)-Pyrimidinedione, 3-(4-chloro-2-fluoro-5-((methylthio)methoxy)phenyl)-1-methyl-6-(trifluoromethyl)-
CID 135399
2,4(1H,3H)-Pyrimidinedione, 3-(4-chloro-2-fluoro-5-(1-methylethoxy)phenyl)-1,6-dimethyl-
CID 135400
2,4(1H,3H)-Pyrimidinedione, 3-(4-chloro-3-(1-methylethoxy)phenyl)-1-methyl-6-(trifluoromethyl)-
CID 164347
3-[4-Chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11177301
3-[4-Chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11326821
3-(4-chloro-2-fluoro-5-isopropoxyphenyl)-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 11428577
2-[2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile
CID 11567029
Methyl [2-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenoxy]acetate
CID 11607621
3-[2-chloro-4-fluoro-5-(3-methyl-2,6-dioxo-4-trifluoromethyl-1,2,3,6-tetrahydropyrimidin-1-yl)phenoxy]-1H-pyridin-2-one
CID 11654910
Methyl 2-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(tri-fluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]-4-bromobutanoate
CID 11785664
Methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 12056938

Frequently Asked Questions

What is the IUPAC name of Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate?
The IUPAC name of Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate (CID 11154830) is methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate?
The canonical SMILES for Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate is CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2F)Cl)OC3(CC3)C(=O)OC)C(F)(F)F.
What is the InChIKey of Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate?
The InChIKey is FZFDYSTWHBHTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O5/c1-23-12(17(20,21)22)7-13(25)24(15(23)27)10-6-11(8(18)5-9(10)19)29-16(3-4-16)14(26)28-2/h5-7H,3-4H2,1-2H3.
What are the key properties of Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate?
Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate has a molecular weight of 436.70 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-[2-chloro-4-fluoro-5-{3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl}phenoxy]cyclopropanecarboxylate is sourced from PubChem (CID 11154830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).