ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride

C19H22ClN3O3 — CID 6602796

IUPACethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIInChI=1S/C19H21N3O3.ClH/c1-3-24-19(23)13-8-10-22(11-9-13)18-17-16(20-12(2)21-18)14-6-4-5-7-15(14)25-17;/h4-7,13H,3,8-11H2,1-2H3;1H
InChIKeyUJVSHAAHIHWJAZ-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.89
Rot. Bonds3

About ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride

ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride (PubChem CID 6602796) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
PubChem CID6602796
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nameethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIInChI=1S/C19H21N3O3.ClH/c1-3-24-19(23)13-8-10-22(11-9-13)18-17-16(20-12(2)21-18)14-6-4-5-7-15(14)25-17;/h4-7,13H,3,8-11H2,1-2H3;1H
InChIKeyUJVSHAAHIHWJAZ-UHFFFAOYSA-N
XLogP3.89
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride (CID 6602796) is ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl.
What is the InChIKey of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is UJVSHAAHIHWJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.ClH/c1-3-24-19(23)13-8-10-22(11-9-13)18-17-16(20-12(2)21-18)14-6-4-5-7-15(14)25-17;/h4-7,13H,3,8-11H2,1-2H3;1H.
What are the key properties of ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride?
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 6602796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).