1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone

C17H19ClN4O2 — CID 24715350

IUPAC1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Oc3ccc(Cl)c(C)c3)ncn2)CC1
InChIInChI=1S/C17H19ClN4O2/c1-12-9-14(3-4-15(12)18)24-17-10-16(19-11-20-17)22-7-5-21(6-8-22)13(2)23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyMTVVPRUHCSLCCR-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 24715350) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID24715350
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Oc3ccc(Cl)c(C)c3)ncn2)CC1
InChIInChI=1S/C17H19ClN4O2/c1-12-9-14(3-4-15(12)18)24-17-10-16(19-11-20-17)22-7-5-21(6-8-22)13(2)23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyMTVVPRUHCSLCCR-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287819
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 83287799
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
CID 116820276
[(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
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 17013111
1-[4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24715591
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 24715350) is 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Oc3ccc(Cl)c(C)c3)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MTVVPRUHCSLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-9-14(3-4-15(12)18)24-17-10-16(19-11-20-17)22-7-5-21(6-8-22)13(2)23/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 346.82 g/mol, XLogP of 2.90, 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-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24715350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).