4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one

C23H18F4N4O3 — CID 67960094

IUPAC4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
SMILESCn1cc(Cn2cc(F)c(OCCc3ccc(Oc4ccc(F)c(F)c4)c(F)c3)nc2=O)cn1
InChIInChI=1S/C23H18F4N4O3/c1-30-11-15(10-28-30)12-31-13-20(27)22(29-23(31)32)33-7-6-14-2-5-21(19(26)8-14)34-16-3-4-17(24)18(25)9-16/h2-5,8-11,13H,6-7,12H2,1H3
InChIKeyVJPHRNYALUPENL-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.00
Rot. Bonds8

About 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one

4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one (PubChem CID 67960094) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
PubChem CID67960094
Molecular FormulaC23H18F4N4O3
Molecular Weight474.41 g/mol
Exact Mass474.13
IUPAC Name4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
SMILESCn1cc(Cn2cc(F)c(OCCc3ccc(Oc4ccc(F)c(F)c4)c(F)c3)nc2=O)cn1
InChIInChI=1S/C23H18F4N4O3/c1-30-11-15(10-28-30)12-31-13-20(27)22(29-23(31)32)33-7-6-14-2-5-21(19(26)8-14)34-16-3-4-17(24)18(25)9-16/h2-5,8-11,13H,6-7,12H2,1H3
InChIKeyVJPHRNYALUPENL-UHFFFAOYSA-N
XLogP4.00
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-1-[(2-methyl-3,4-dihydropyrazol-4-yl)methyl]pyrimidin-2-one
CID 67966695
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonamide
CID 103003957
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
CID 103003926
6-[2-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-fluoro-3-pyridinyl]ethoxy]-3-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidine-2,5-dione
CID 67960677
(1R)-1-[3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999976
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868
2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 66829213
5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999396
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895
2-[4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103844540

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
The IUPAC name of 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one (CID 67960094) is 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one.
What is the SMILES notation for 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
The canonical SMILES for 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one is Cn1cc(Cn2cc(F)c(OCCc3ccc(Oc4ccc(F)c(F)c4)c(F)c3)nc2=O)cn1.
What is the InChIKey of 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
The InChIKey is VJPHRNYALUPENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c1-30-11-15(10-28-30)12-31-13-20(27)22(29-23(31)32)33-7-6-14-2-5-21(19(26)8-14)34-16-3-4-17(24)18(25)9-16/h2-5,8-11,13H,6-7,12H2,1H3.
What are the key properties of 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one?
4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one has a molecular weight of 474.41 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one is sourced from PubChem (CID 67960094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).