2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane

C13H18ClN5 — CID 62863249

IUPAC2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESClc1nc(N2CCCC2)nc(N2CC3CCC2C3)n1
InChIInChI=1S/C13H18ClN5/c14-11-15-12(18-5-1-2-6-18)17-13(16-11)19-8-9-3-4-10(19)7-9/h9-10H,1-8H2
InChIKeyLIJYLXGIBDWVOE-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.11
Rot. Bonds2

About 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane

2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 62863249) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID62863249
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESClc1nc(N2CCCC2)nc(N2CC3CCC2C3)n1
InChIInChI=1S/C13H18ClN5/c14-11-15-12(18-5-1-2-6-18)17-13(16-11)19-8-9-3-4-10(19)7-9/h9-10H,1-8H2
InChIKeyLIJYLXGIBDWVOE-UHFFFAOYSA-N
XLogP2.11
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane (CID 62863249) is 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane is Clc1nc(N2CCCC2)nc(N2CC3CCC2C3)n1.
What is the InChIKey of 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is LIJYLXGIBDWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c14-11-15-12(18-5-1-2-6-18)17-13(16-11)19-8-9-3-4-10(19)7-9/h9-10H,1-8H2.
What are the key properties of 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane?
2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 279.77 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 62863249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).