5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine

C19H27Br2N3 — CID 71427074

IUPAC5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine
SMILESCCCCCCc1nc2c(Br)cnc(Br)c2nc1CCCCCC
InChIInChI=1S/C19H27Br2N3/c1-3-5-7-9-11-15-16(12-10-8-6-4-2)24-18-17(23-15)14(20)13-22-19(18)21/h13H,3-12H2,1-2H3
InChIKeyGXRVMSMRNRZYDC-UHFFFAOYSA-N
MW457.25 g/mol
LogP6.80
Rot. Bonds10

About 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine

5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine (PubChem CID 71427074) has the molecular formula C19H27Br2N3 and a molecular weight of 457.25 g/mol. Its IUPAC name is 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine
PubChem CID71427074
Molecular FormulaC19H27Br2N3
Molecular Weight457.25 g/mol
Exact Mass455.06
IUPAC Name5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine
SMILESCCCCCCc1nc2c(Br)cnc(Br)c2nc1CCCCCC
InChIInChI=1S/C19H27Br2N3/c1-3-5-7-9-11-15-16(12-10-8-6-4-2)24-18-17(23-15)14(20)13-22-19(18)21/h13H,3-12H2,1-2H3
InChIKeyGXRVMSMRNRZYDC-UHFFFAOYSA-N
XLogP6.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.25
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine
CID 100969496
5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980
5-bromo-2-chloro-4-pentylpyrimidine
CID 174599025
5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583
5-bromo-2-hexylpyrimidine
CID 122446219
6,7-dibromo-2-hexylquinoxaline
CID 156775501
4,5,6-trioctylpyrimidine
CID 91147699
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
5-bromo-2-pentyl-1,3-oxazole
CID 67062833
5-heptadecyl-1H-imidazol-2-amine
CID 25178085
3-bromo-4-hexylquinoline
CID 134275854
4-octylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141353678

Frequently Asked Questions

What is the IUPAC name of 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine?
The IUPAC name of 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine (CID 71427074) is 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine.
What is the SMILES notation for 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine?
The canonical SMILES for 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine is CCCCCCc1nc2c(Br)cnc(Br)c2nc1CCCCCC.
What is the InChIKey of 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine?
The InChIKey is GXRVMSMRNRZYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Br2N3/c1-3-5-7-9-11-15-16(12-10-8-6-4-2)24-18-17(23-15)14(20)13-22-19(18)21/h13H,3-12H2,1-2H3.
What are the key properties of 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine?
5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine has a molecular weight of 457.25 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibromo-2,3-dihexylpyrido[3,4-b]pyrazine is sourced from PubChem (CID 71427074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).