2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide

C15H21BrN4 — CID 114893094

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCN2CCCCC2C1
InChIInChI=1S/C15H21BrN4/c16-11-4-5-14(13(9-11)15(17)18)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12H,1-3,6-8,10H2,(H3,17,18)
InChIKeyOKQCUPYMCYSLKM-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.41
Rot. Bonds2

About 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide (PubChem CID 114893094) has the molecular formula C15H21BrN4 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
PubChem CID114893094
Molecular FormulaC15H21BrN4
Molecular Weight337.26 g/mol
Exact Mass336.09
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCN2CCCCC2C1
InChIInChI=1S/C15H21BrN4/c16-11-4-5-14(13(9-11)15(17)18)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12H,1-3,6-8,10H2,(H3,17,18)
InChIKeyOKQCUPYMCYSLKM-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 ≤ 500337.26
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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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylbenzenecarboximidamide
CID 107930498
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929613
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 114893045
5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 114892852
2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
CID 114893032
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 114892880
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 79938375
1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromophenyl]-N-methylethanamine
CID 82955447

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide (CID 114893094) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N1CCN2CCCCC2C1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide?
The InChIKey is OKQCUPYMCYSLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c16-11-4-5-14(13(9-11)15(17)18)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12H,1-3,6-8,10H2,(H3,17,18).
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide has a molecular weight of 337.26 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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide is sourced from PubChem (CID 114893094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).