3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide

C13H13N5 — CID 62684896

IUPAC3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1N1Cc2ccccc2C1
InChIInChI=1S/C13H13N5/c14-12(15)11-13(17-6-5-16-11)18-7-9-3-1-2-4-10(9)8-18/h1-6H,7-8H2,(H3,14,15)
InChIKeyLTASENVRMSHXBF-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.28
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide

3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide (PubChem CID 62684896) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide
PubChem CID62684896
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1N1Cc2ccccc2C1
InChIInChI=1S/C13H13N5/c14-12(15)11-13(17-6-5-16-11)18-7-9-3-1-2-4-10(9)8-18/h1-6H,7-8H2,(H3,14,15)
InChIKeyLTASENVRMSHXBF-UHFFFAOYSA-N
XLogP1.28
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide (CID 62684896) is 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1N1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide?
The InChIKey is LTASENVRMSHXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c14-12(15)11-13(17-6-5-16-11)18-7-9-3-1-2-4-10(9)8-18/h1-6H,7-8H2,(H3,14,15).
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide?
3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide has a molecular weight of 239.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboximidamide is sourced from PubChem (CID 62684896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).