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

C18H23F3N4O — CID 58804457

IUPAC5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine
SMILESCCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2C)nc1N
InChIInChI=1S/C18H23F3N4O/c1-5-12(6-2)24-17-16(22)25-15(11(4)23-17)14-8-7-13(9-10(14)3)26-18(19,20)21/h7-9,12H,5-6H2,1-4H3,(H2,22,25)(H,23,24)
InChIKeyWSIAPNIPHIWSED-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.84
Rot. Bonds6

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

5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine (PubChem CID 58804457) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine.

Molecular Properties

Compound Name5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine
PubChem CID58804457
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine
SMILESCCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2C)nc1N
InChIInChI=1S/C18H23F3N4O/c1-5-12(6-2)24-17-16(22)25-15(11(4)23-17)14-8-7-13(9-10(14)3)26-18(19,20)21/h7-9,12H,5-6H2,1-4H3,(H2,22,25)(H,23,24)
InChIKeyWSIAPNIPHIWSED-UHFFFAOYSA-N
XLogP4.84
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine?
The IUPAC name of 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine (CID 58804457) is 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine.
What is the SMILES notation for 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine?
The canonical SMILES for 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine is CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2C)nc1N.
What is the InChIKey of 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine?
The InChIKey is WSIAPNIPHIWSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-5-12(6-2)24-17-16(22)25-15(11(4)23-17)14-8-7-13(9-10(14)3)26-18(19,20)21/h7-9,12H,5-6H2,1-4H3,(H2,22,25)(H,23,24).
What are the key properties of 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine?
5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine has a molecular weight of 368.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-N-pentan-3-ylpyrazine-2,3-diamine is sourced from PubChem (CID 58804457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).