3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane

C20H17ClF4N2O3 — CID 90890748

IUPAC3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
SMILESCC.Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H11ClF4N2O3.C2H6/c1-24-15(18(21,22)23)9-16(26)25(17(24)27)13-8-14(11(19)7-12(13)20)28-10-5-3-2-4-6-10;1-2/h2-9H,1H3;1-2H3
InChIKeyRMKVEHJIBPBFHC-UHFFFAOYSA-N
MW444.81 g/mol
LogP5.17
Rot. Bonds3

About 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane

3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane (PubChem CID 90890748) has the molecular formula C20H17ClF4N2O3 and a molecular weight of 444.81 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
PubChem CID90890748
Molecular FormulaC20H17ClF4N2O3
Molecular Weight444.81 g/mol
Exact Mass444.09
IUPAC Name3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
SMILESCC.Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H11ClF4N2O3.C2H6/c1-24-15(18(21,22)23)9-16(26)25(17(24)27)13-8-14(11(19)7-12(13)20)28-10-5-3-2-4-6-10;1-2/h2-9H,1H3;1-2H3
InChIKeyRMKVEHJIBPBFHC-UHFFFAOYSA-N
XLogP5.17
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87970304
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
2-[4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
CID 174178590
3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174177083
cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 171512638
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
CID 11785664

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane?
The IUPAC name of 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane (CID 90890748) is 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane is CC.Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane?
The InChIKey is RMKVEHJIBPBFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O3.C2H6/c1-24-15(18(21,22)23)9-16(26)25(17(24)27)13-8-14(11(19)7-12(13)20)28-10-5-3-2-4-6-10;1-2/h2-9H,1H3;1-2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane?
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane has a molecular weight of 444.81 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 90890748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).