2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C21H28N4O2 — CID 90516855

IUPAC2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cc(-c3ccc(OC)cc3)ncn2)CC1
InChIInChI=1S/C21H28N4O2/c1-4-16(5-2)21(26)25-12-10-24(11-13-25)20-14-19(22-15-23-20)17-6-8-18(27-3)9-7-17/h6-9,14-16H,4-5,10-13H2,1-3H3
InChIKeyOETJPRACOVDZQH-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.24
Rot. Bonds6

About 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 90516855) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID90516855
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cc(-c3ccc(OC)cc3)ncn2)CC1
InChIInChI=1S/C21H28N4O2/c1-4-16(5-2)21(26)25-12-10-24(11-13-25)20-14-19(22-15-23-20)17-6-8-18(27-3)9-7-17/h6-9,14-16H,4-5,10-13H2,1-3H3
InChIKeyOETJPRACOVDZQH-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-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

Related Compounds

1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-ethylbutan-1-one
CID 121106877
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121167730
(3,5-dimethylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90516881
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 121106890
N-(3,5-dimethylphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010087
2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56764814
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 90516855) is 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(c2cc(-c3ccc(OC)cc3)ncn2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is OETJPRACOVDZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-16(5-2)21(26)25-12-10-24(11-13-25)20-14-19(22-15-23-20)17-6-8-18(27-3)9-7-17/h6-9,14-16H,4-5,10-13H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 90516855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).