5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine

C20H27F3N4O2 — CID 10386972

IUPAC5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine
SMILESCCc1nc(NC(CC)CC)c(NC)nc1-c1ccc(OC(F)(F)F)cc1OC
InChIInChI=1S/C20H27F3N4O2/c1-6-12(7-2)25-19-18(24-4)27-17(15(8-3)26-19)14-10-9-13(11-16(14)28-5)29-20(21,22)23/h9-12H,6-8H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyRNTUIFOPSCKPPS-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.26
Rot. Bonds9

About 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine

5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine (PubChem CID 10386972) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine.

Molecular Properties

Compound Name5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine
PubChem CID10386972
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Name5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine
SMILESCCc1nc(NC(CC)CC)c(NC)nc1-c1ccc(OC(F)(F)F)cc1OC
InChIInChI=1S/C20H27F3N4O2/c1-6-12(7-2)25-19-18(24-4)27-17(15(8-3)26-19)14-10-9-13(11-16(14)28-5)29-20(21,22)23/h9-12H,6-8H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyRNTUIFOPSCKPPS-UHFFFAOYSA-N
XLogP5.26
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine?
The IUPAC name of 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine (CID 10386972) is 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine.
What is the SMILES notation for 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine?
The canonical SMILES for 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine is CCc1nc(NC(CC)CC)c(NC)nc1-c1ccc(OC(F)(F)F)cc1OC.
What is the InChIKey of 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine?
The InChIKey is RNTUIFOPSCKPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-6-12(7-2)25-19-18(24-4)27-17(15(8-3)26-19)14-10-9-13(11-16(14)28-5)29-20(21,22)23/h9-12H,6-8H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine?
5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine has a molecular weight of 412.46 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine is sourced from PubChem (CID 10386972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).