5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine

C19H23BrF3N3O3 — CID 10390312

IUPAC5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine
SMILESCCCC(CC)Oc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2OC)nc1NC
InChIInChI=1S/C19H23BrF3N3O3/c1-5-7-11(6-2)28-18-17(24-3)25-15(16(20)26-18)13-9-8-12(10-14(13)27-4)29-19(21,22)23/h8-11H,5-7H2,1-4H3,(H,24,25)
InChIKeyQDPICINJXIZEPM-UHFFFAOYSA-N
MW478.31 g/mol
LogP5.81
Rot. Bonds9

About 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine

5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine (PubChem CID 10390312) has the molecular formula C19H23BrF3N3O3 and a molecular weight of 478.31 g/mol. Its IUPAC name is 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine
PubChem CID10390312
Molecular FormulaC19H23BrF3N3O3
Molecular Weight478.31 g/mol
Exact Mass477.09
IUPAC Name5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine
SMILESCCCC(CC)Oc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2OC)nc1NC
InChIInChI=1S/C19H23BrF3N3O3/c1-5-7-11(6-2)28-18-17(24-3)25-15(16(20)26-18)13-9-8-12(10-14(13)27-4)29-19(21,22)23/h8-11H,5-7H2,1-4H3,(H,24,25)
InChIKeyQDPICINJXIZEPM-UHFFFAOYSA-N
XLogP5.81
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.31
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine?
The IUPAC name of 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine (CID 10390312) is 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine.
What is the SMILES notation for 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine?
The canonical SMILES for 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine is CCCC(CC)Oc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2OC)nc1NC.
What is the InChIKey of 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine?
The InChIKey is QDPICINJXIZEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3N3O3/c1-5-7-11(6-2)28-18-17(24-3)25-15(16(20)26-18)13-9-8-12(10-14(13)27-4)29-19(21,22)23/h8-11H,5-7H2,1-4H3,(H,24,25).
What are the key properties of 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine?
5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine has a molecular weight of 478.31 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hexan-3-yloxy-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methylpyrazin-2-amine is sourced from PubChem (CID 10390312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).