2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one

C28H25FN4O2S — CID 135873176

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1cc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)sc1-c1cnn(C)c1
InChIInChI=1S/C28H25FN4O2S/c1-17-14-23(36-26(17)20-15-30-32(3)16-20)24-18(2)31-27(21-10-7-11-22(29)25(21)34)33(28(24)35)13-12-19-8-5-4-6-9-19/h4-11,14-16,34H,12-13H2,1-3H3
InChIKeyJPHGKAAKPVKJQA-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.74
Rot. Bonds6

About 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135873176) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135873176
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1cc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)sc1-c1cnn(C)c1
InChIInChI=1S/C28H25FN4O2S/c1-17-14-23(36-26(17)20-15-30-32(3)16-20)24-18(2)31-27(21-10-7-11-22(29)25(21)34)33(28(24)35)13-12-19-8-5-4-6-9-19/h4-11,14-16,34H,12-13H2,1-3H3
InChIKeyJPHGKAAKPVKJQA-UHFFFAOYSA-N
XLogP5.74
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 135873176) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is Cc1cc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)sc1-c1cnn(C)c1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is JPHGKAAKPVKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-17-14-23(36-26(17)20-15-30-32(3)16-20)24-18(2)31-27(21-10-7-11-22(29)25(21)34)33(28(24)35)13-12-19-8-5-4-6-9-19/h4-11,14-16,34H,12-13H2,1-3H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 500.60 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135873176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).