dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

C17H16N4O7 — CID 2684846

IUPACdimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)c2nccnc2N)cc(C(=O)OC)c1
InChIInChI=1S/C17H16N4O7/c1-26-15(23)9-5-10(16(24)27-2)7-11(6-9)21-12(22)8-28-17(25)13-14(18)20-4-3-19-13/h3-7H,8H2,1-2H3,(H2,18,20)(H,21,22)
InChIKeyQCNWNAMQNRLBCR-UHFFFAOYSA-N
MW388.34 g/mol
LogP0.43
Rot. Bonds6

About dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2684846) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2684846
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Namedimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)c2nccnc2N)cc(C(=O)OC)c1
InChIInChI=1S/C17H16N4O7/c1-26-15(23)9-5-10(16(24)27-2)7-11(6-9)21-12(22)8-28-17(25)13-14(18)20-4-3-19-13/h3-7H,8H2,1-2H3,(H2,18,20)(H,21,22)
InChIKeyQCNWNAMQNRLBCR-UHFFFAOYSA-N
XLogP0.43
TPSA159.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41188121
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 7469302
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 29458941
[2-(3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2644053
[2-(methylcarbamoylamino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2642796
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7950752
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2686440
dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55312802
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41379433
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2643782
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 2684846) is dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)c2nccnc2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is QCNWNAMQNRLBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O7/c1-26-15(23)9-5-10(16(24)27-2)7-11(6-9)21-12(22)8-28-17(25)13-14(18)20-4-3-19-13/h3-7H,8H2,1-2H3,(H2,18,20)(H,21,22).
What are the key properties of dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 388.34 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2684846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).