1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione

C26H21F3N2O3 — CID 142989730

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCc3ccccc3)c2=O)c1F
InChIInChI=1S/C26H21F3N2O3/c1-34-23-12-5-9-18(24(23)29)19-15-30(16-20-21(27)10-6-11-22(20)28)26(33)31(25(19)32)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3
InChIKeyDYAGVAGJUCCNHK-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.39
Rot. Bonds7

About 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 142989730) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID142989730
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCc3ccccc3)c2=O)c1F
InChIInChI=1S/C26H21F3N2O3/c1-34-23-12-5-9-18(24(23)29)19-15-30(16-20-21(27)10-6-11-22(20)28)26(33)31(25(19)32)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3
InChIKeyDYAGVAGJUCCNHK-UHFFFAOYSA-N
XLogP4.39
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 142989735
2-(2-fluoro-3-methoxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)pyrimidin-4-one
CID 68929895
4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 22064483
5-fluoro-1,3-bis(2-phenylethyl)pyrimidine-2,4-dione
CID 130246360
3-[(2R)-2-amino-4-methylpentyl]-5-(2-chloro-3-methoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]pyrimidine-2,4-dione
CID 58665138
3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 21018392
1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
CID 10874838
6-[3-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]-2-fluorophenoxy]hexanoic acid
CID 44587392
ethyl 4-[[(1R)-2-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
CID 86596510
5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione
CID 142779104
tert-butyl N-[(2R)-1-[5-(2-chloro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-4-methylpentan-2-yl]carbamate
CID 21027674
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione (CID 142989730) is 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione is COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCc3ccccc3)c2=O)c1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is DYAGVAGJUCCNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-34-23-12-5-9-18(24(23)29)19-15-30(16-20-21(27)10-6-11-22(20)28)26(33)31(25(19)32)14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 466.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-3-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 142989730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).