2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

C20H23N3O4 — CID 121017914

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCN(C(=O)C3COc4ccccc4O3)CC2)nc(C)n1
InChIInChI=1S/C20H23N3O4/c1-13-11-19(22-14(2)21-13)26-15-7-9-23(10-8-15)20(24)18-12-25-16-5-3-4-6-17(16)27-18/h3-6,11,15,18H,7-10,12H2,1-2H3
InChIKeyRCLYCVPETNARGU-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.30
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (PubChem CID 121017914) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
PubChem CID121017914
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCN(C(=O)C3COc4ccccc4O3)CC2)nc(C)n1
InChIInChI=1S/C20H23N3O4/c1-13-11-19(22-14(2)21-13)26-15-7-9-23(10-8-15)20(24)18-12-25-16-5-3-4-6-17(16)27-18/h3-6,11,15,18H,7-10,12H2,1-2H3
InChIKeyRCLYCVPETNARGU-UHFFFAOYSA-N
XLogP2.30
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257880
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332546
[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(oxolan-3-yl)methanone
CID 121160979
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887498
cyclohexyl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121160775
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
2-(1,3-benzodioxol-5-yl)-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121160952
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
benzyl 4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 121160967
methyl 2-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzoate
CID 121160877
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (CID 121017914) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is Cc1cc(OC2CCN(C(=O)C3COc4ccccc4O3)CC2)nc(C)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The InChIKey is RCLYCVPETNARGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-11-19(22-14(2)21-13)26-15-7-9-23(10-8-15)20(24)18-12-25-16-5-3-4-6-17(16)27-18/h3-6,11,15,18H,7-10,12H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 121017914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).