methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate

C12H12BrN3O2S — CID 114047294

IUPACmethyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1NCc1sccc1Br
InChIInChI=1S/C12H12BrN3O2S/c1-18-12(17)8-4-7(14)5-15-11(8)16-6-10-9(13)2-3-19-10/h2-5H,6,14H2,1H3,(H,15,16)
InChIKeyWXHVVRNDDOFNEA-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.89
Rot. Bonds4

About methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate

methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate (PubChem CID 114047294) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate
PubChem CID114047294
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Namemethyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1NCc1sccc1Br
InChIInChI=1S/C12H12BrN3O2S/c1-18-12(17)8-4-7(14)5-15-11(8)16-6-10-9(13)2-3-19-10/h2-5H,6,14H2,1H3,(H,15,16)
InChIKeyWXHVVRNDDOFNEA-UHFFFAOYSA-N
XLogP2.89
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-2-(1,2-oxazol-5-ylmethylamino)pyridine-3-carboxylate
CID 106422646
methyl 5-amino-2-[[3-(methylamino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 114047133
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
5-amino-6-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carbonitrile
CID 103468821
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
2-N-[(3-bromothiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652753
methyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]pyridine-3-carboxylate
CID 114047408
methyl 5-amino-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 114047485
5-amino-2-[(2-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 61357803
5-bromo-N-[(3-bromothiophen-2-yl)methyl]pyridin-2-amine
CID 78999146

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate (CID 114047294) is methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate is COC(=O)c1cc(N)cnc1NCc1sccc1Br.
What is the InChIKey of methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate?
The InChIKey is WXHVVRNDDOFNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-18-12(17)8-4-7(14)5-15-11(8)16-6-10-9(13)2-3-19-10/h2-5H,6,14H2,1H3,(H,15,16).
What are the key properties of methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate?
methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(3-bromothiophen-2-yl)methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 114047294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).