1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C20H26N4O4 — CID 2707495

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H26N4O4/c1-26-16-13-15(14-17(27-2)19(16)28-3)5-6-18(25)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h4,7-8,13-14H,5-6,9-12H2,1-3H3
InChIKeyIZWFEFXBQPYFAX-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.78
Rot. Bonds7

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 2707495) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID2707495
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H26N4O4/c1-26-16-13-15(14-17(27-2)19(16)28-3)5-6-18(25)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h4,7-8,13-14H,5-6,9-12H2,1-3H3
InChIKeyIZWFEFXBQPYFAX-UHFFFAOYSA-N
XLogP1.78
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 2707495) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is IZWFEFXBQPYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-26-16-13-15(14-17(27-2)19(16)28-3)5-6-18(25)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h4,7-8,13-14H,5-6,9-12H2,1-3H3.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 386.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 2707495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).