5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one

C21H21FN2O2 — CID 135515453

IUPAC5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one
SMILESCCc1c(C)nc(-c2ccccc2O)n(CCc2ccccc2F)c1=O
InChIInChI=1S/C21H21FN2O2/c1-3-16-14(2)23-20(17-9-5-7-11-19(17)25)24(21(16)26)13-12-15-8-4-6-10-18(15)22/h4-11,25H,3,12-13H2,1-2H3
InChIKeyJYFJNCCRKBBRKZ-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.87
Rot. Bonds5

About 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one

5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one (PubChem CID 135515453) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one
PubChem CID135515453
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one
SMILESCCc1c(C)nc(-c2ccccc2O)n(CCc2ccccc2F)c1=O
InChIInChI=1S/C21H21FN2O2/c1-3-16-14(2)23-20(17-9-5-7-11-19(17)25)24(21(16)26)13-12-15-8-4-6-10-18(15)22/h4-11,25H,3,12-13H2,1-2H3
InChIKeyJYFJNCCRKBBRKZ-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one (CID 135515453) is 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one is CCc1c(C)nc(-c2ccccc2O)n(CCc2ccccc2F)c1=O.
What is the InChIKey of 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one?
The InChIKey is JYFJNCCRKBBRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-3-16-14(2)23-20(17-9-5-7-11-19(17)25)24(21(16)26)13-12-15-8-4-6-10-18(15)22/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one?
5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one has a molecular weight of 352.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 135515453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).