(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane

C9H12N4 — CID 15813434

IUPAC(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1cnc(N2C[C@@H]3C[C@H]2CN3)cn1
InChIInChI=1S/C9H12N4/c1-2-11-9(5-10-1)13-6-7-3-8(13)4-12-7/h1-2,5,7-8,12H,3-4,6H2/t7-,8-/m0/s1
InChIKeyHTNKLICVDYQOGZ-YUMQZZPRSA-N
MW176.22 g/mol
LogP0.03
Rot. Bonds1

About (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 15813434) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID15813434
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1cnc(N2C[C@@H]3C[C@H]2CN3)cn1
InChIInChI=1S/C9H12N4/c1-2-11-9(5-10-1)13-6-7-3-8(13)4-12-7/h1-2,5,7-8,12H,3-4,6H2/t7-,8-/m0/s1
InChIKeyHTNKLICVDYQOGZ-YUMQZZPRSA-N
XLogP0.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane (CID 15813434) is (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane is c1cnc(N2C[C@@H]3C[C@H]2CN3)cn1.
What is the InChIKey of (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HTNKLICVDYQOGZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12N4/c1-2-11-9(5-10-1)13-6-7-3-8(13)4-12-7/h1-2,5,7-8,12H,3-4,6H2/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 176.22 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-pyrazin-2-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 15813434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).