2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one

C34H27FN4O2S — CID 91061536

IUPAC2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc(-c2cncnc2)cs1
InChIInChI=1S/C34H27FN4O2S/c1-23-31(30-17-26(21-42-30)27-18-36-22-37-19-27)34(40)39(16-15-24-9-4-2-5-10-24)33(38-23)28-13-8-14-29(35)32(28)41-20-25-11-6-3-7-12-25/h2-14,17-19,21-22H,15-16,20H2,1H3
InChIKeyKMKOGBDSCGJLBL-UHFFFAOYSA-N
MW574.68 g/mol
LogP7.37
Rot. Bonds9

About 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one

2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one (PubChem CID 91061536) has the molecular formula C34H27FN4O2S and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
PubChem CID91061536
Molecular FormulaC34H27FN4O2S
Molecular Weight574.68 g/mol
Exact Mass574.18
IUPAC Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc(-c2cncnc2)cs1
InChIInChI=1S/C34H27FN4O2S/c1-23-31(30-17-26(21-42-30)27-18-36-22-37-19-27)34(40)39(16-15-24-9-4-2-5-10-24)33(38-23)28-13-8-14-29(35)32(28)41-20-25-11-6-3-7-12-25/h2-14,17-19,21-22H,15-16,20H2,1H3
InChIKeyKMKOGBDSCGJLBL-UHFFFAOYSA-N
XLogP7.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide
CID 90789558
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one
CID 90844412
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
CID 135930354
5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712746
5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712739
4-[2-(3,4-difluorophenyl)ethenyl]-6-methyl-2-(2-phenylethyl)-5-(2-phenylmethoxyphenyl)pyridazin-3-one
CID 69398271
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
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
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2-(2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-propan-2-yloxypyrimidin-4-one
CID 135712775
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxy-3-iodophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one (CID 91061536) is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc(-c2cncnc2)cs1.
What is the InChIKey of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
The InChIKey is KMKOGBDSCGJLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O2S/c1-23-31(30-17-26(21-42-30)27-18-36-22-37-19-27)34(40)39(16-15-24-9-4-2-5-10-24)33(38-23)28-13-8-14-29(35)32(28)41-20-25-11-6-3-7-12-25/h2-14,17-19,21-22H,15-16,20H2,1H3.
What are the key properties of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one has a molecular weight of 574.68 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one is sourced from PubChem (CID 91061536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).