2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile

C15H12N4O2 — CID 133497761

IUPAC2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C15H12N4O2/c16-6-5-15(20)7-19(8-15)14-13-12(17-9-18-14)10-3-1-2-4-11(10)21-13/h1-4,9,20H,5,7-8H2
InChIKeyJESMCECBMWQAHL-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.84
Rot. Bonds2

About 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile

2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile (PubChem CID 133497761) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile
PubChem CID133497761
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C15H12N4O2/c16-6-5-15(20)7-19(8-15)14-13-12(17-9-18-14)10-3-1-2-4-11(10)21-13/h1-4,9,20H,5,7-8H2
InChIKeyJESMCECBMWQAHL-UHFFFAOYSA-N
XLogP1.84
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile (CID 133497761) is 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile is N#CCC1(O)CN(c2ncnc3c2oc2ccccc23)C1.
What is the InChIKey of 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile?
The InChIKey is JESMCECBMWQAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c16-6-5-15(20)7-19(8-15)14-13-12(17-9-18-14)10-3-1-2-4-11(10)21-13/h1-4,9,20H,5,7-8H2.
What are the key properties of 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile?
2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3-hydroxyazetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).