1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one

C24H25FN4O3 — CID 121107235

IUPAC1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
SMILESCOc1ccc(OC(C)C(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C24H25FN4O3/c1-17(32-21-9-7-20(31-2)8-10-21)24(30)29-13-11-28(12-14-29)23-15-22(26-16-27-23)18-3-5-19(25)6-4-18/h3-10,15-17H,11-14H2,1-2H3
InChIKeyQZOXJCFWPDSCHW-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one

1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one (PubChem CID 121107235) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
PubChem CID121107235
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
SMILESCOc1ccc(OC(C)C(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C24H25FN4O3/c1-17(32-21-9-7-20(31-2)8-10-21)24(30)29-13-11-28(12-14-29)23-15-22(26-16-27-23)18-3-5-19(25)6-4-18/h3-10,15-17H,11-14H2,1-2H3
InChIKeyQZOXJCFWPDSCHW-UHFFFAOYSA-N
XLogP3.41
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 90516855
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121106961
2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108731933
2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516685
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 42024714
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one (CID 121107235) is 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one is COc1ccc(OC(C)C(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1.
What is the InChIKey of 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
The InChIKey is QZOXJCFWPDSCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-17(32-21-9-7-20(31-2)8-10-21)24(30)29-13-11-28(12-14-29)23-15-22(26-16-27-23)18-3-5-19(25)6-4-18/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one?
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one has a molecular weight of 436.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 121107235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).