6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate

C13H12Br2N4O4 — CID 70058139

IUPAC6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(Br)c1.Nc1ncc(C(=O)O)cc1Br
InChIInChI=1S/C7H7BrN2O2.C6H5BrN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h2-3H,1H3,(H2,9,10);1-2H,(H2,8,9)(H,10,11)
InChIKeyMMYIYKBBHORBAE-UHFFFAOYSA-N
MW448.07 g/mol
LogP2.34
Rot. Bonds2

About 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate

6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate (PubChem CID 70058139) has the molecular formula C13H12Br2N4O4 and a molecular weight of 448.07 g/mol. Its IUPAC name is 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate
PubChem CID70058139
Molecular FormulaC13H12Br2N4O4
Molecular Weight448.07 g/mol
Exact Mass445.92
IUPAC Name6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(Br)c1.Nc1ncc(C(=O)O)cc1Br
InChIInChI=1S/C7H7BrN2O2.C6H5BrN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h2-3H,1H3,(H2,9,10);1-2H,(H2,8,9)(H,10,11)
InChIKeyMMYIYKBBHORBAE-UHFFFAOYSA-N
XLogP2.34
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.07
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2-aminopyridine-3-carboxylate
CID 351633
6-Amino-5-methylpyridine-3-carboxylic acid
CID 45084752
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 60156214
methyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 73295685
ethyl 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]pyridine-3-carboxylate
CID 44527067
Methyl 5-bromo-2-[4-[(3-hydroxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156206
Methyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156211
Methyl 5-bromo-2-[4-(cyclopentylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156217
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-methylpiperidin-1-yl]pyridine-3-carboxylate
CID 60156231
Propan-2-yl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156234
Methyl 5-bromo-2-[4-(cycloheptylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156237
Methyl 5-bromo-2-[4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156238

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate?
The IUPAC name of 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate (CID 70058139) is 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate.
What is the SMILES notation for 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate?
The canonical SMILES for 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate is COC(=O)c1cnc(N)c(Br)c1.Nc1ncc(C(=O)O)cc1Br.
What is the InChIKey of 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate?
The InChIKey is MMYIYKBBHORBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2.C6H5BrN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h2-3H,1H3,(H2,9,10);1-2H,(H2,8,9)(H,10,11).
What are the key properties of 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate?
6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate has a molecular weight of 448.07 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-bromopyridine-3-carboxylic acid;methyl 6-amino-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 70058139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).