2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one

C36H27F4N3O2S — CID 90844412

IUPAC2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C36H27F4N3O2S/c1-23-32(30-17-16-29(46-30)26-15-18-31(41-21-26)36(38,39)40)35(44)43(20-19-24-9-4-2-5-10-24)34(42-23)27-13-8-14-28(37)33(27)45-22-25-11-6-3-7-12-25/h2-18,21H,19-20,22H2,1H3
InChIKeyLFDDLPHLJZZYBO-UHFFFAOYSA-N
MW641.69 g/mol
LogP8.99
Rot. Bonds9

About 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one

2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one (PubChem CID 90844412) has the molecular formula C36H27F4N3O2S and a molecular weight of 641.69 g/mol. Its IUPAC name is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one
PubChem CID90844412
Molecular FormulaC36H27F4N3O2S
Molecular Weight641.69 g/mol
Exact Mass641.18
IUPAC Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C36H27F4N3O2S/c1-23-32(30-17-16-29(46-30)26-15-18-31(41-21-26)36(38,39)40)35(44)43(20-19-24-9-4-2-5-10-24)34(42-23)27-13-8-14-28(37)33(27)45-22-25-11-6-3-7-12-25/h2-18,21H,19-20,22H2,1H3
InChIKeyLFDDLPHLJZZYBO-UHFFFAOYSA-N
XLogP8.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
CID 91061536
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
CID 135930354
5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide
CID 90789558
2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143971454
2-fluoro-6-[7-methyl-4-(2-phenylethyl)-8-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4,6-diazaspiro[2.5]octa-5,7-dien-5-yl]phenol
CID 143971457
5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712739
5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712746
[2-fluoro-6-[5-[4-[N'-(2-methoxyacetyl)oxycarbamimidoyl]-5-methylthiophen-2-yl]-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-2-yl]phenyl] 2-methoxyacetate
CID 91367076
2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 174573403
2-(4-fluorophenyl)-5,6-dimethyl-3-(2-phenylethyl)pyrimidin-4-one
CID 46849277
2-(2-fluoro-3-methoxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)pyrimidin-4-one
CID 68929895
5-cyclopentyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712788

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one (CID 90844412) is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one is Cc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccc(C(F)(F)F)nc2)s1.
What is the InChIKey of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one?
The InChIKey is LFDDLPHLJZZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F4N3O2S/c1-23-32(30-17-16-29(46-30)26-15-18-31(41-21-26)36(38,39)40)35(44)43(20-19-24-9-4-2-5-10-24)34(42-23)27-13-8-14-28(37)33(27)45-22-25-11-6-3-7-12-25/h2-18,21H,19-20,22H2,1H3.
What are the key properties of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one?
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one has a molecular weight of 641.69 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one is sourced from PubChem (CID 90844412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).