2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one

C30H25FN2O2S — CID 68604964

IUPAC2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cccs1
InChIInChI=1S/C30H25FN2O2S/c1-21-27(26-16-9-19-36-26)30(34)33(18-17-22-10-4-2-5-11-22)29(32-21)24-14-8-15-25(31)28(24)35-20-23-12-6-3-7-13-23/h2-16,19H,17-18,20H2,1H3
InChIKeyQADHRCJHLLZDTO-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.91
Rot. Bonds8

About 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one

2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one (PubChem CID 68604964) has the molecular formula C30H25FN2O2S and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one
PubChem CID68604964
Molecular FormulaC30H25FN2O2S
Molecular Weight496.61 g/mol
Exact Mass496.16
IUPAC Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cccs1
InChIInChI=1S/C30H25FN2O2S/c1-21-27(26-16-9-19-36-26)30(34)33(18-17-22-10-4-2-5-11-22)29(32-21)24-14-8-15-25(31)28(24)35-20-23-12-6-3-7-13-23/h2-16,19H,17-18,20H2,1H3
InChIKeyQADHRCJHLLZDTO-UHFFFAOYSA-N
XLogP6.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one (CID 68604964) is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one is Cc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cccs1.
What is the InChIKey of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one?
The InChIKey is QADHRCJHLLZDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O2S/c1-21-27(26-16-9-19-36-26)30(34)33(18-17-22-10-4-2-5-11-22)29(32-21)24-14-8-15-25(31)28(24)35-20-23-12-6-3-7-13-23/h2-16,19H,17-18,20H2,1H3.
What are the key properties of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one?
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one has a molecular weight of 496.61 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-thiophen-2-ylpyrimidin-4-one is sourced from PubChem (CID 68604964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).