5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine

C18H21BrF3N3O3 — CID 10073115

IUPAC5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine
SMILESCCC(CC)Oc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2OC)nc1NC
InChIInChI=1S/C18H21BrF3N3O3/c1-5-10(6-2)27-17-16(23-3)24-14(15(19)25-17)12-8-7-11(9-13(12)26-4)28-18(20,21)22/h7-10H,5-6H2,1-4H3,(H,23,24)
InChIKeyUKQMUNJAOFKFMP-UHFFFAOYSA-N
MW464.28 g/mol
LogP5.42
Rot. Bonds8

About 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine

5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine (PubChem CID 10073115) has the molecular formula C18H21BrF3N3O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine
PubChem CID10073115
Molecular FormulaC18H21BrF3N3O3
Molecular Weight464.28 g/mol
Exact Mass463.07
IUPAC Name5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine
SMILESCCC(CC)Oc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2OC)nc1NC
InChIInChI=1S/C18H21BrF3N3O3/c1-5-10(6-2)27-17-16(23-3)24-14(15(19)25-17)12-8-7-11(9-13(12)26-4)28-18(20,21)22/h7-10H,5-6H2,1-4H3,(H,23,24)
InChIKeyUKQMUNJAOFKFMP-UHFFFAOYSA-N
XLogP5.42
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine?
The IUPAC name of 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine (CID 10073115) is 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine.
What is the SMILES notation for 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine?
The canonical SMILES for 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine is CCC(CC)Oc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2OC)nc1NC.
What is the InChIKey of 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine?
The InChIKey is UKQMUNJAOFKFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3N3O3/c1-5-10(6-2)27-17-16(23-3)24-14(15(19)25-17)12-8-7-11(9-13(12)26-4)28-18(20,21)22/h7-10H,5-6H2,1-4H3,(H,23,24).
What are the key properties of 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine?
5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine has a molecular weight of 464.28 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-N-methyl-3-pentan-3-yloxypyrazin-2-amine is sourced from PubChem (CID 10073115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).