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

C18H20ClN3O3 — CID 52994844

IUPAC1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
SMILESCCc1nc(N2CCC(C(=O)O)CC2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H19N3O3.ClH/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23;/h3-6,11H,2,7-10H2,1H3,(H,22,23);1H
InChIKeyPDALSOSAVBNRKH-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.66
Rot. Bonds3

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

1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride (PubChem CID 52994844) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
PubChem CID52994844
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
SMILESCCc1nc(N2CCC(C(=O)O)CC2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H19N3O3.ClH/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23;/h3-6,11H,2,7-10H2,1H3,(H,22,23);1H
InChIKeyPDALSOSAVBNRKH-UHFFFAOYSA-N
XLogP3.66
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6546581
2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994802
2-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 3650028
1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 53212681
2-(chloromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124631
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
2-ethyl-4-[4-(3-methylphenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 4871666
4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994852
1-(2-ethyl-5,6-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 94075608
N-benzyl-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108053
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride (CID 52994844) is 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride is CCc1nc(N2CCC(C(=O)O)CC2)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is PDALSOSAVBNRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.ClH/c1-2-14-19-15-12-5-3-4-6-13(12)24-16(15)17(20-14)21-9-7-11(8-10-21)18(22)23;/h3-6,11H,2,7-10H2,1H3,(H,22,23);1H.
What are the key properties of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride?
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 52994844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).