methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine

C16H19F3N6O5 — CID 171556674

IUPACmethyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCOC(=O)c1cnc(NC2OCCC(O)C2O)cn1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C11H15N3O5.C5H4F3N3/c1-18-11(17)6-4-13-8(5-12-6)14-10-9(16)7(15)2-3-19-10;6-5(7,8)3-1-10-2-4(9)11-3/h4-5,7,9-10,15-16H,2-3H2,1H3,(H,13,14);1-2H,(H2,9,11)
InChIKeyREUINWGPGBTFIN-UHFFFAOYSA-N
MW432.36 g/mol
LogP0.22
Rot. Bonds3

About methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine

methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556674) has the molecular formula C16H19F3N6O5 and a molecular weight of 432.36 g/mol. Its IUPAC name is methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Namemethyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556674
Molecular FormulaC16H19F3N6O5
Molecular Weight432.36 g/mol
Exact Mass432.14
IUPAC Namemethyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine
SMILESCOC(=O)c1cnc(NC2OCCC(O)C2O)cn1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C11H15N3O5.C5H4F3N3/c1-18-11(17)6-4-13-8(5-12-6)14-10-9(16)7(15)2-3-19-10;6-5(7,8)3-1-10-2-4(9)11-3/h4-5,7,9-10,15-16H,2-3H2,1H3,(H,13,14);1-2H,(H2,9,11)
InChIKeyREUINWGPGBTFIN-UHFFFAOYSA-N
XLogP0.22
TPSA165.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

5-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazine-2-carboxylic acid
CID 171556597
methyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
CID 171556708
methyl 5-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrazine-2-carboxylate
CID 171556909
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 171557106
3-[4-[(3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]piperazin-1-yl]propanoic acid
CID 171557785
methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate
CID 171557790
ethyl 5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylate
CID 176953310
5-[[(2R,3R,5R)-3-hydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 177015289
5-[[(2S,5R)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrazine-2-carboxylic acid
CID 177015722
Methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate
CID 171556675

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine (CID 171556674) is methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine is COC(=O)c1cnc(NC2OCCC(O)C2O)cn1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is REUINWGPGBTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5.C5H4F3N3/c1-18-11(17)6-4-13-8(5-12-6)14-10-9(16)7(15)2-3-19-10;6-5(7,8)3-1-10-2-4(9)11-3/h4-5,7,9-10,15-16H,2-3H2,1H3,(H,13,14);1-2H,(H2,9,11).
What are the key properties of methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine?
methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 432.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dihydroxyoxan-2-yl)amino]pyrazine-2-carboxylate;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).