2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

C20H25N3O2 — CID 53137612

IUPAC2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCCC(c2ccnc(-c3ccc(C)cc3)n2)C1
InChIInChI=1S/C20H25N3O2/c1-3-25-14-19(24)23-12-4-5-17(13-23)18-10-11-21-20(22-18)16-8-6-15(2)7-9-16/h6-11,17H,3-5,12-14H2,1-2H3
InChIKeyCTJDUSMBLMKSTL-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.19
Rot. Bonds5

About 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 53137612) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID53137612
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCCC(c2ccnc(-c3ccc(C)cc3)n2)C1
InChIInChI=1S/C20H25N3O2/c1-3-25-14-19(24)23-12-4-5-17(13-23)18-10-11-21-20(22-18)16-8-6-15(2)7-9-16/h6-11,17H,3-5,12-14H2,1-2H3
InChIKeyCTJDUSMBLMKSTL-UHFFFAOYSA-N
XLogP3.19
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 53137612) is 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCCC(c2ccnc(-c3ccc(C)cc3)n2)C1.
What is the InChIKey of 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is CTJDUSMBLMKSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-25-14-19(24)23-12-4-5-17(13-23)18-10-11-21-20(22-18)16-8-6-15(2)7-9-16/h6-11,17H,3-5,12-14H2,1-2H3.
What are the key properties of 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53137612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).