2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H28N4O2 — CID 50841205

IUPAC2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(c3cc(-c4ccc(C)cc4)ncn3)CC2)cc1
InChIInChI=1S/C25H28N4O2/c1-3-31-22-10-6-20(7-11-22)16-25(30)29-14-12-28(13-15-29)24-17-23(26-18-27-24)21-8-4-19(2)5-9-21/h4-11,17-18H,3,12-16H2,1-2H3
InChIKeyQVUBRNICHPRAMJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.74
Rot. Bonds6

About 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 50841205) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID50841205
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(c3cc(-c4ccc(C)cc4)ncn3)CC2)cc1
InChIInChI=1S/C25H28N4O2/c1-3-31-22-10-6-20(7-11-22)16-25(30)29-14-12-28(13-15-29)24-17-23(26-18-27-24)21-8-4-19(2)5-9-21/h4-11,17-18H,3,12-16H2,1-2H3
InChIKeyQVUBRNICHPRAMJ-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 50841205) is 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCN(c3cc(-c4ccc(C)cc4)ncn3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is QVUBRNICHPRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-31-22-10-6-20(7-11-22)16-25(30)29-14-12-28(13-15-29)24-17-23(26-18-27-24)21-8-4-19(2)5-9-21/h4-11,17-18H,3,12-16H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50841205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).