2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide

C15H21BrN4 — CID 114883859

IUPAC2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N1CC2CCCN2CC1C
InChIInChI=1S/C15H21BrN4/c1-10-8-19-7-3-4-11(19)9-20(10)13-6-2-5-12(16)14(13)15(17)18/h2,5-6,10-11H,3-4,7-9H2,1H3,(H3,17,18)
InChIKeyGCERCTJIJTUNFM-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.41
Rot. Bonds2

About 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide

2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide (PubChem CID 114883859) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
PubChem CID114883859
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1N1CC2CCCN2CC1C
InChIInChI=1S/C15H21BrN4/c1-10-8-19-7-3-4-11(19)9-20(10)13-6-2-5-12(16)14(13)15(17)18/h2,5-6,10-11H,3-4,7-9H2,1H3,(H3,17,18)
InChIKeyGCERCTJIJTUNFM-UHFFFAOYSA-N
XLogP2.41
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide (CID 114883859) is 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1N1CC2CCCN2CC1C.
What is the InChIKey of 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
The InChIKey is GCERCTJIJTUNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-10-8-19-7-3-4-11(19)9-20(10)13-6-2-5-12(16)14(13)15(17)18/h2,5-6,10-11H,3-4,7-9H2,1H3,(H3,17,18).
What are the key properties of 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide?
2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide has a molecular weight of 337.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide is sourced from PubChem (CID 114883859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).