ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate

C19H21N3O4 — CID 171989237

IUPACethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nccc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C19H21N3O4/c1-2-24-18(23)14-4-3-9-22(11-14)19-20-8-7-15(21-19)13-5-6-16-17(10-13)26-12-25-16/h5-8,10,14H,2-4,9,11-12H2,1H3
InChIKeyHLXRAFBZOSBQAR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.65
Rot. Bonds4

About ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 171989237) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID171989237
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nccc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C19H21N3O4/c1-2-24-18(23)14-4-3-9-22(11-14)19-20-8-7-15(21-19)13-5-6-16-17(10-13)26-12-25-16/h5-8,10,14H,2-4,9,11-12H2,1H3
InChIKeyHLXRAFBZOSBQAR-UHFFFAOYSA-N
XLogP2.65
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-3-carboxamide
CID 162637727
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46082003
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 171989237) is ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nccc(-c3ccc4c(c3)OCO4)n2)C1.
What is the InChIKey of ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is HLXRAFBZOSBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-24-18(23)14-4-3-9-22(11-14)19-20-8-7-15(21-19)13-5-6-16-17(10-13)26-12-25-16/h5-8,10,14H,2-4,9,11-12H2,1H3.
What are the key properties of ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 171989237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).