1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

C17H19ClN4O2 — CID 24715593

IUPAC1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1C
InChIInChI=1S/C17H19ClN4O2/c1-12-10-21(7-8-22(12)13(2)23)16-9-17(20-11-19-16)24-15-5-3-14(18)4-6-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyIGPBTIGTKBOHFF-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.98
Rot. Bonds3

About 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 24715593) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID24715593
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1C
InChIInChI=1S/C17H19ClN4O2/c1-12-10-21(7-8-22(12)13(2)23)16-9-17(20-11-19-16)24-15-5-3-14(18)4-6-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyIGPBTIGTKBOHFF-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 83281297
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24716950
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93340767
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 93296598
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 83281305
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93296919
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (CID 24715593) is 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1C.
What is the InChIKey of 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is IGPBTIGTKBOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-10-21(7-8-22(12)13(2)23)16-9-17(20-11-19-16)24-15-5-3-14(18)4-6-15/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 346.82 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24715593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).