8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine

C16H15ClN4O — CID 59830140

IUPAC8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(N4CC5CCC4CN5)ncnc3c2c1
InChIInChI=1S/C16H15ClN4O/c17-9-1-4-13-12(5-9)14-15(22-13)16(20-8-19-14)21-7-10-2-3-11(21)6-18-10/h1,4-5,8,10-11,18H,2-3,6-7H2
InChIKeyMTNYYADSVKXNAN-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.97
Rot. Bonds1

About 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine

8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 59830140) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID59830140
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(N4CC5CCC4CN5)ncnc3c2c1
InChIInChI=1S/C16H15ClN4O/c17-9-1-4-13-12(5-9)14-15(22-13)16(20-8-19-14)21-7-10-2-3-11(21)6-18-10/h1,4-5,8,10-11,18H,2-3,6-7H2
InChIKeyMTNYYADSVKXNAN-UHFFFAOYSA-N
XLogP2.97
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 59830140) is 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine is Clc1ccc2oc3c(N4CC5CCC4CN5)ncnc3c2c1.
What is the InChIKey of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MTNYYADSVKXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-9-1-4-13-12(5-9)14-15(22-13)16(20-8-19-14)21-7-10-2-3-11(21)6-18-10/h1,4-5,8,10-11,18H,2-3,6-7H2.
What are the key properties of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 314.78 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 59830140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).