2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone

C20H23N3O4 — CID 121160952

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
SMILESCc1cc(OC2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)nc(C)n1
InChIInChI=1S/C20H23N3O4/c1-13-9-19(22-14(2)21-13)27-16-5-7-23(8-6-16)20(24)11-15-3-4-17-18(10-15)26-12-25-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3
InChIKeySLPKPTPUPMPZOK-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.43
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone (PubChem CID 121160952) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
PubChem CID121160952
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
SMILESCc1cc(OC2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)nc(C)n1
InChIInChI=1S/C20H23N3O4/c1-13-9-19(22-14(2)21-13)27-16-5-7-23(8-6-16)20(24)11-15-3-4-17-18(10-15)26-12-25-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3
InChIKeySLPKPTPUPMPZOK-UHFFFAOYSA-N
XLogP2.43
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 121160857
1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]pentane-1,4-dione
CID 121160950
4-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156367
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122260291
2-cyclopentyl-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121160781
(5-bromofuran-2-yl)-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 119100656
1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 121160844
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121017914
3-cyclopentyl-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
CID 121160777
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 122260312
benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 122260311

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone (CID 121160952) is 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone is Cc1cc(OC2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)nc(C)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is SLPKPTPUPMPZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-9-19(22-14(2)21-13)27-16-5-7-23(8-6-16)20(24)11-15-3-4-17-18(10-15)26-12-25-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 369.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 121160952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).