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

C18H19N3O3 — CID 3361416

IUPAC1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCCc1nc(N2CCCCC2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C18H19N3O3/c1-2-14-19-15-11-7-3-4-9-13(11)24-16(15)17(20-14)21-10-6-5-8-12(21)18(22)23/h3-4,7,9,12H,2,5-6,8,10H2,1H3,(H,22,23)
InChIKeyQXJKZALMEGKOLG-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.38
Rot. Bonds3

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

1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid (PubChem CID 3361416) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
PubChem CID3361416
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCCc1nc(N2CCCCC2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C18H19N3O3/c1-2-14-19-15-11-7-3-4-9-13(11)24-16(15)17(20-14)21-10-6-5-8-12(21)18(22)23/h3-4,7,9,12H,2,5-6,8,10H2,1H3,(H,22,23)
InChIKeyQXJKZALMEGKOLG-UHFFFAOYSA-N
XLogP3.38
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid (CID 3361416) is 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid is CCc1nc(N2CCCCC2C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid?
The InChIKey is QXJKZALMEGKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-14-19-15-11-7-3-4-9-13(11)24-16(15)17(20-14)21-10-6-5-8-12(21)18(22)23/h3-4,7,9,12H,2,5-6,8,10H2,1H3,(H,22,23).
What are the key properties of 1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid?
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-2-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 3.38, 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-2-carboxylic acid is sourced from PubChem (CID 3361416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).