ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate

C20H21N3O3 — CID 4184370

IUPACethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cc4ccccc4o3)n2)CC1
InChIInChI=1S/C20H21N3O3/c1-2-25-19(24)14-8-11-23(12-9-14)20-21-10-7-16(22-20)18-13-15-5-3-4-6-17(15)26-18/h3-7,10,13-14H,2,8-9,11-12H2,1H3
InChIKeySJZUTDZXDHUGQX-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.67
Rot. Bonds4

About ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 4184370) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID4184370
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cc4ccccc4o3)n2)CC1
InChIInChI=1S/C20H21N3O3/c1-2-25-19(24)14-8-11-23(12-9-14)20-21-10-7-16(22-20)18-13-15-5-3-4-6-17(15)26-18/h3-7,10,13-14H,2,8-9,11-12H2,1H3
InChIKeySJZUTDZXDHUGQX-UHFFFAOYSA-N
XLogP3.67
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66503068
ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66502845
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 1-[4-(dimethylamino)pyrimidin-2-yl]piperidine-4-carboxylate
CID 133365954
ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 66502990
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156276
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
ethyl 1-pyrazolo[1,5-a]pyrimidin-5-ylpiperidine-4-carboxylate
CID 115372977

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 4184370) is ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nccc(-c3cc4ccccc4o3)n2)CC1.
What is the InChIKey of ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is SJZUTDZXDHUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-25-19(24)14-8-11-23(12-9-14)20-21-10-7-16(22-20)18-13-15-5-3-4-6-17(15)26-18/h3-7,10,13-14H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4184370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).