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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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).