N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C13H15BrN6O — CID 119457224

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C13H15BrN6O/c14-7-5-15-13-18-11(19-20(13)6-7)12(21)17-10-3-8-1-2-9(4-10)16-8/h5-6,8-10,16H,1-4H2,(H,17,21)
InChIKeyJPCZNOAJFDOEGR-UHFFFAOYSA-N
MW351.21 g/mol
LogP0.90
Rot. Bonds2

About N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 119457224) has the molecular formula C13H15BrN6O and a molecular weight of 351.21 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID119457224
Molecular FormulaC13H15BrN6O
Molecular Weight351.21 g/mol
Exact Mass350.05
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C13H15BrN6O/c14-7-5-15-13-18-11(19-20(13)6-7)12(21)17-10-3-8-1-2-9(4-10)16-8/h5-6,8-10,16H,1-4H2,(H,17,21)
InChIKeyJPCZNOAJFDOEGR-UHFFFAOYSA-N
XLogP0.90
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 119457224) is N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC1CC2CCC(C1)N2)c1nc2ncc(Br)cn2n1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JPCZNOAJFDOEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6O/c14-7-5-15-13-18-11(19-20(13)6-7)12(21)17-10-3-8-1-2-9(4-10)16-8/h5-6,8-10,16H,1-4H2,(H,17,21).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 351.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 119457224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).