methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid

C13H16ClF3N4O5 — CID 166385664

IUPACmethyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1nc(Cl)c(N2CCOC[C@H]2C)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15ClN4O3.C2HF3O2/c1-6-5-19-4-3-16(6)10-8(12)14-7(9(13)15-10)11(17)18-2;3-2(4,5)1(6)7/h6H,3-5H2,1-2H3,(H2,13,15);(H,6,7)/t6-;/m1./s1
InChIKeyLWRAFQDMTBPWSM-FYZOBXCZSA-N
MW400.74 g/mol
LogP1.36
Rot. Bonds2

About methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166385664) has the molecular formula C13H16ClF3N4O5 and a molecular weight of 400.74 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166385664
Molecular FormulaC13H16ClF3N4O5
Molecular Weight400.74 g/mol
Exact Mass400.08
IUPAC Namemethyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1nc(Cl)c(N2CCOC[C@H]2C)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15ClN4O3.C2HF3O2/c1-6-5-19-4-3-16(6)10-8(12)14-7(9(13)15-10)11(17)18-2;3-2(4,5)1(6)7/h6H,3-5H2,1-2H3,(H2,13,15);(H,6,7)/t6-;/m1./s1
InChIKeyLWRAFQDMTBPWSM-FYZOBXCZSA-N
XLogP1.36
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 166385664) is methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1nc(Cl)c(N2CCOC[C@H]2C)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LWRAFQDMTBPWSM-FYZOBXCZSA-N. The full InChI is InChI=1S/C11H15ClN4O3.C2HF3O2/c1-6-5-19-4-3-16(6)10-8(12)14-7(9(13)15-10)11(17)18-2;3-2(4,5)1(6)7/h6H,3-5H2,1-2H3,(H2,13,15);(H,6,7)/t6-;/m1./s1.
What are the key properties of methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 400.74 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-[(3R)-3-methylmorpholin-4-yl]pyrazine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166385664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).