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

C27H23FN4O2S — CID 135873175

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cnn(C)c2)s1
InChIInChI=1S/C27H23FN4O2S/c1-17-24(23-12-11-22(35-23)19-15-29-31(2)16-19)27(34)32(14-13-18-7-4-3-5-8-18)26(30-17)20-9-6-10-21(28)25(20)33/h3-12,15-16,33H,13-14H2,1-2H3
InChIKeyQJDXKSUFBRTAAA-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.44
Rot. Bonds6

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

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135873175) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[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-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135873175
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cnn(C)c2)s1
InChIInChI=1S/C27H23FN4O2S/c1-17-24(23-12-11-22(35-23)19-15-29-31(2)16-19)27(34)32(14-13-18-7-4-3-5-8-18)26(30-17)20-9-6-10-21(28)25(20)33/h3-12,15-16,33H,13-14H2,1-2H3
InChIKeyQJDXKSUFBRTAAA-UHFFFAOYSA-N
XLogP5.44
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.44
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-[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-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 135873175) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[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-[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-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2cnn(C)c2)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is QJDXKSUFBRTAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-17-24(23-12-11-22(35-23)19-15-29-31(2)16-19)27(34)32(14-13-18-7-4-3-5-8-18)26(30-17)20-9-6-10-21(28)25(20)33/h3-12,15-16,33H,13-14H2,1-2H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 486.57 g/mol, XLogP of 5.44, 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-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135873175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).