4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

C21H27N3O2 — CID 118775678

IUPAC4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC(c3ccnc(C)n3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-16-22-13-10-20(23-16)18-11-14-24(15-12-18)21(25)5-3-4-17-6-8-19(26-2)9-7-17/h6-10,13,18H,3-5,11-12,14-15H2,1-2H3
InChIKeyYXCQWGPHBXDWSX-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.52
Rot. Bonds6

About 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (PubChem CID 118775678) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
PubChem CID118775678
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC(c3ccnc(C)n3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-16-22-13-10-20(23-16)18-11-14-24(15-12-18)21(25)5-3-4-17-6-8-19(26-2)9-7-17/h6-10,13,18H,3-5,11-12,14-15H2,1-2H3
InChIKeyYXCQWGPHBXDWSX-UHFFFAOYSA-N
XLogP3.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 71996669
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 90650761
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 136529409
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylpiperidin-1-yl)propan-1-one
CID 90522107
6-(4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119544131
4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
CID 176715120
3-(4-methoxyphenyl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558759
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
4-hydroxy-1-[4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 110480304

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (CID 118775678) is 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is COc1ccc(CCCC(=O)N2CCC(c3ccnc(C)n3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The InChIKey is YXCQWGPHBXDWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-22-13-10-20(23-16)18-11-14-24(15-12-18)21(25)5-3-4-17-6-8-19(26-2)9-7-17/h6-10,13,18H,3-5,11-12,14-15H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 118775678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).