6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one

C29H23FN2O2S — CID 11554813

IUPAC6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)c(CCc2ccccc2)c(=O)n1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C29H23FN2O2S/c1-19-31-27(22-13-8-14-24(30)28(22)33)23(16-15-20-9-4-2-5-10-20)29(34)32(19)26-18-17-25(35-26)21-11-6-3-7-12-21/h2-14,17-18,33H,15-16H2,1H3
InChIKeyKROQAASBVNGFAC-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.57
Rot. Bonds6

About 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one

6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one (PubChem CID 11554813) has the molecular formula C29H23FN2O2S and a molecular weight of 482.58 g/mol. Its IUPAC name is 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one
PubChem CID11554813
Molecular FormulaC29H23FN2O2S
Molecular Weight482.58 g/mol
Exact Mass482.15
IUPAC Name6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)c(CCc2ccccc2)c(=O)n1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C29H23FN2O2S/c1-19-31-27(22-13-8-14-24(30)28(22)33)23(16-15-20-9-4-2-5-10-20)29(34)32(19)26-18-17-25(35-26)21-11-6-3-7-12-21/h2-14,17-18,33H,15-16H2,1H3
InChIKeyKROQAASBVNGFAC-UHFFFAOYSA-N
XLogP6.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one (CID 11554813) is 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)c(CCc2ccccc2)c(=O)n1-c1ccc(-c2ccccc2)s1.
What is the InChIKey of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one?
The InChIKey is KROQAASBVNGFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O2S/c1-19-31-27(22-13-8-14-24(30)28(22)33)23(16-15-20-9-4-2-5-10-20)29(34)32(19)26-18-17-25(35-26)21-11-6-3-7-12-21/h2-14,17-18,33H,15-16H2,1H3.
What are the key properties of 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one?
6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one has a molecular weight of 482.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-(5-phenylthiophen-2-yl)pyrimidin-4-one is sourced from PubChem (CID 11554813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).