5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one

C28H28FN3O2 — CID 158201888

IUPAC5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCCc1ccc(C(C)Cc2cc(-c3ccc(=O)n(C)c3)nc(Oc3c(C)cccc3F)n2)cc1
InChIInChI=1S/C28H28FN3O2/c1-5-20-9-11-21(12-10-20)19(3)15-23-16-25(22-13-14-26(33)32(4)17-22)31-28(30-23)34-27-18(2)7-6-8-24(27)29/h6-14,16-17,19H,5,15H2,1-4H3
InChIKeyGBARCJXZQAIQDU-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.99
Rot. Bonds7

About 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one

5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one (PubChem CID 158201888) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
PubChem CID158201888
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCCc1ccc(C(C)Cc2cc(-c3ccc(=O)n(C)c3)nc(Oc3c(C)cccc3F)n2)cc1
InChIInChI=1S/C28H28FN3O2/c1-5-20-9-11-21(12-10-20)19(3)15-23-16-25(22-13-14-26(33)32(4)17-22)31-28(30-23)34-27-18(2)7-6-8-24(27)29/h6-14,16-17,19H,5,15H2,1-4H3
InChIKeyGBARCJXZQAIQDU-UHFFFAOYSA-N
XLogP5.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one (CID 158201888) is 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one is CCc1ccc(C(C)Cc2cc(-c3ccc(=O)n(C)c3)nc(Oc3c(C)cccc3F)n2)cc1.
What is the InChIKey of 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is GBARCJXZQAIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-5-20-9-11-21(12-10-20)19(3)15-23-16-25(22-13-14-26(33)32(4)17-22)31-28(30-23)34-27-18(2)7-6-8-24(27)29/h6-14,16-17,19H,5,15H2,1-4H3.
What are the key properties of 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one?
5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 457.55 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 158201888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).