5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine

C21H27F4N3O3 — CID 10003637

IUPAC5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(C)c(-c2c(OC)cc(C(F)C(F)(F)F)cc2OC)nc1OC
InChIInChI=1S/C21H27F4N3O3/c1-7-13(8-2)27-19-20(31-6)28-17(11(3)26-19)16-14(29-4)9-12(10-15(16)30-5)18(22)21(23,24)25/h9-10,13,18H,7-8H2,1-6H3,(H,26,27)
InChIKeyPRYXPYVUFYUQRS-UHFFFAOYSA-N
MW445.46 g/mol
LogP5.65
Rot. Bonds9

About 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine

5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine (PubChem CID 10003637) has the molecular formula C21H27F4N3O3 and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine.

Molecular Properties

Compound Name5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
PubChem CID10003637
Molecular FormulaC21H27F4N3O3
Molecular Weight445.46 g/mol
Exact Mass445.20
IUPAC Name5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
SMILESCCC(CC)Nc1nc(C)c(-c2c(OC)cc(C(F)C(F)(F)F)cc2OC)nc1OC
InChIInChI=1S/C21H27F4N3O3/c1-7-13(8-2)27-19-20(31-6)28-17(11(3)26-19)16-14(29-4)9-12(10-15(16)30-5)18(22)21(23,24)25/h9-10,13,18H,7-8H2,1-6H3,(H,26,27)
InChIKeyPRYXPYVUFYUQRS-UHFFFAOYSA-N
XLogP5.65
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
The IUPAC name of 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine (CID 10003637) is 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine.
What is the SMILES notation for 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
The canonical SMILES for 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine is CCC(CC)Nc1nc(C)c(-c2c(OC)cc(C(F)C(F)(F)F)cc2OC)nc1OC.
What is the InChIKey of 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
The InChIKey is PRYXPYVUFYUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N3O3/c1-7-13(8-2)27-19-20(31-6)28-17(11(3)26-19)16-14(29-4)9-12(10-15(16)30-5)18(22)21(23,24)25/h9-10,13,18H,7-8H2,1-6H3,(H,26,27).
What are the key properties of 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine?
5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine has a molecular weight of 445.46 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethoxy-4-(1,2,2,2-tetrafluoroethyl)phenyl]-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine is sourced from PubChem (CID 10003637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).