3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione

C23H22ClFN2O5 — CID 159585740

IUPAC3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCCCC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C23H22ClFN2O5/c1-4-7-15(28)13-31-19-8-5-6-9-20(19)32-21-12-18(17(25)11-16(21)24)27-22(29)10-14(2)26(3)23(27)30/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyPGFUIPBCBIOJLX-UHFFFAOYSA-N
MW460.89 g/mol
LogP4.18
Rot. Bonds8

About 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 159585740) has the molecular formula C23H22ClFN2O5 and a molecular weight of 460.89 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
PubChem CID159585740
Molecular FormulaC23H22ClFN2O5
Molecular Weight460.89 g/mol
Exact Mass460.12
IUPAC Name3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
SMILESCCCC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C23H22ClFN2O5/c1-4-7-15(28)13-31-19-8-5-6-9-20(19)32-21-12-18(17(25)11-16(21)24)27-22(29)10-14(2)26(3)23(27)30/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyPGFUIPBCBIOJLX-UHFFFAOYSA-N
XLogP4.18
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 134221236
3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate
CID 161217038
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572
cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 171512638
ethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
CID 167098302
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374
(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
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
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione (CID 159585740) is 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione is CCCC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is PGFUIPBCBIOJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5/c1-4-7-15(28)13-31-19-8-5-6-9-20(19)32-21-12-18(17(25)11-16(21)24)27-22(29)10-14(2)26(3)23(27)30/h5-6,8-12H,4,7,13H2,1-3H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 460.89 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 159585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).