methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate

C12H12BrN3O2S — CID 66452032

IUPACmethyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-16(6-8-3-10(13)19-7-8)11-5-14-4-9(15-11)12(17)18-2/h3-5,7H,6H2,1-2H3
InChIKeyJHEBBDDGEZAXAR-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.72
Rot. Bonds4

About methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate

methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate (PubChem CID 66452032) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate
PubChem CID66452032
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Namemethyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N(C)Cc2csc(Br)c2)n1
InChIInChI=1S/C12H12BrN3O2S/c1-16(6-8-3-10(13)19-7-8)11-5-14-4-9(15-11)12(17)18-2/h3-5,7H,6H2,1-2H3
InChIKeyJHEBBDDGEZAXAR-UHFFFAOYSA-N
XLogP2.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate
CID 114405984
methyl 6-[(3-chlorophenyl)methyl-methylamino]pyrazine-2-carboxylate
CID 66458224
methyl 6-[(3-methoxyphenyl)methyl-methylamino]pyrazine-2-carboxylate
CID 66455869
methyl 6-[methyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 66456426
methyl 6-[methyl(2-methylsulfonylethyl)amino]pyrazine-2-carboxylate
CID 79858166
methyl 6-[1-methoxypropan-2-yl(methyl)amino]pyrazine-2-carboxylate
CID 66456064
methyl 6-[[1-(hydroxymethyl)cyclopropyl]methyl-methylamino]pyrazine-2-carboxylate
CID 126816380
[6-[(5-bromothiophen-3-yl)methyl-methylamino]-3-pyridinyl]methanol
CID 54986955
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
methyl 6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrazine-2-carboxylate
CID 66457852
4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81244059
methyl 6-[bis(2-methoxy-2-oxoethyl)amino]pyrazine-2-carboxylate
CID 66456232

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate (CID 66452032) is methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate is COC(=O)c1cncc(N(C)Cc2csc(Br)c2)n1.
What is the InChIKey of methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate?
The InChIKey is JHEBBDDGEZAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-16(6-8-3-10(13)19-7-8)11-5-14-4-9(15-11)12(17)18-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate?
methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66452032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).