5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

C27H34N6O8 — CID 159920979

IUPAC5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(N)cn1.CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1.Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C13H18N2O4.C8H10N2O2.C6H6N2O2/c1-5-18-11(16)10-7-6-9(8-14-10)15-12(17)19-13(2,3)4;1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4/h6-8H,5H2,1-4H3,(H,15,17);3-5H,2,9H2,1H3;1-3H,7H2,(H,9,10)
InChIKeyNYJRWRQFKBAJKP-UHFFFAOYSA-N
MW570.60 g/mol
LogP3.81
Rot. Bonds6

About 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 159920979) has the molecular formula C27H34N6O8 and a molecular weight of 570.60 g/mol. Its IUPAC name is 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Name5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
PubChem CID159920979
Molecular FormulaC27H34N6O8
Molecular Weight570.60 g/mol
Exact Mass570.24
IUPAC Name5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(N)cn1.CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1.Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C13H18N2O4.C8H10N2O2.C6H6N2O2/c1-5-18-11(16)10-7-6-9(8-14-10)15-12(17)19-13(2,3)4;1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4/h6-8H,5H2,1-4H3,(H,15,17);3-5H,2,9H2,1H3;1-3H,7H2,(H,9,10)
InChIKeyNYJRWRQFKBAJKP-UHFFFAOYSA-N
XLogP3.81
TPSA218.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
5-{[(Tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid
CID 28875521
5-(Pyridin-2-ylmethylamino)pyridine-2-carboxylic acid
CID 12640188
Methyl 5-(ethoxycarbonylamino)pyridine-2-carboxylate
CID 12640224
Methyl 5-(tert-Butoxycarbonylamino)picolinate
CID 14842342
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
Methyl 5-aminopyridine-2-carboxylate;methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66803089
Methyl 5-((tert-butoxycarbonyl)amino)-3-fluoropicolinate
CID 118878176
5-((Tert-butoxycarbonyl)amino)-3-fluoropicolinic acid
CID 118981587
Methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid
CID 161498898

Frequently Asked Questions

What is the IUPAC name of 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The IUPAC name of 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 159920979) is 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.
What is the SMILES notation for 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The canonical SMILES for 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is CCOC(=O)c1ccc(N)cn1.CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1.Nc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
The InChIKey is NYJRWRQFKBAJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C8H10N2O2.C6H6N2O2/c1-5-18-11(16)10-7-6-9(8-14-10)15-12(17)19-13(2,3)4;1-2-12-8(11)7-4-3-6(9)5-10-7;7-4-1-2-5(6(9)10)8-3-4/h6-8H,5H2,1-4H3,(H,15,17);3-5H,2,9H2,1H3;1-3H,7H2,(H,9,10).
What are the key properties of 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?
5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 570.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopyridine-2-carboxylic acid;ethyl 5-aminopyridine-2-carboxylate;ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 159920979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).