6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one

C19H13ClF4N2O4 — CID 121448444

IUPAC6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one
SMILESCOc1cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)[nH]c(=O)n1
InChIInChI=1S/C19H13ClF4N2O4/c1-28-16-8-17(26-18(27)25-16)29-9-10-2-5-15(14(21)6-10)30-11-3-4-13(20)12(7-11)19(22,23)24/h2-8H,9H2,1H3,(H,25,26,27)
InChIKeyYJOARZUWIOXSIB-UHFFFAOYSA-N
MW444.77 g/mol
LogP4.96
Rot. Bonds6

About 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one

6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one (PubChem CID 121448444) has the molecular formula C19H13ClF4N2O4 and a molecular weight of 444.77 g/mol. Its IUPAC name is 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one
PubChem CID121448444
Molecular FormulaC19H13ClF4N2O4
Molecular Weight444.77 g/mol
Exact Mass444.05
IUPAC Name6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one
SMILESCOc1cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)[nH]c(=O)n1
InChIInChI=1S/C19H13ClF4N2O4/c1-28-16-8-17(26-18(27)25-16)29-9-10-2-5-15(14(21)6-10)30-11-3-4-13(20)12(7-11)19(22,23)24/h2-8H,9H2,1H3,(H,25,26,27)
InChIKeyYJOARZUWIOXSIB-UHFFFAOYSA-N
XLogP4.96
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]methoxy]-1-methyl-6-(4-methylphenyl)pyrimidin-2-one;4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-6-(2-methoxypyrimidin-5-yl)-1-methylpyrimidin-2-one
CID 158677172
7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 86666234
[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]methanol
CID 122695284
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
CID 121448361
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
[4-(3,4-dichlorophenoxy)-3-fluorophenyl]methanol
CID 54898336
2,5-dichloro-4-[2-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-fluoro-3-pyridinyl]ethoxy]pyrimidine
CID 88532884
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-1-ethylpyridin-2-one
CID 67966666
5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
CID 88535220
8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236617

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one?
The IUPAC name of 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one (CID 121448444) is 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one is COc1cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)[nH]c(=O)n1.
What is the InChIKey of 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one?
The InChIKey is YJOARZUWIOXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O4/c1-28-16-8-17(26-18(27)25-16)29-9-10-2-5-15(14(21)6-10)30-11-3-4-13(20)12(7-11)19(22,23)24/h2-8H,9H2,1H3,(H,25,26,27).
What are the key properties of 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one?
6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one has a molecular weight of 444.77 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one is sourced from PubChem (CID 121448444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).