methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate

C17H15BrN4O2 — CID 133433919

IUPACmethyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N(C)Cc2cnccn2)c2cc(Br)ccc2n1
InChIInChI=1S/C17H15BrN4O2/c1-22(10-12-9-19-5-6-20-12)16-8-15(17(23)24-2)21-14-4-3-11(18)7-13(14)16/h3-9H,10H2,1-2H3
InChIKeyNPRDQGFVEDOZIH-UHFFFAOYSA-N
MW387.24 g/mol
LogP3.21
Rot. Bonds4

About methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate

methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate (PubChem CID 133433919) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate
PubChem CID133433919
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Namemethyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N(C)Cc2cnccn2)c2cc(Br)ccc2n1
InChIInChI=1S/C17H15BrN4O2/c1-22(10-12-9-19-5-6-20-12)16-8-15(17(23)24-2)21-14-4-3-11(18)7-13(14)16/h3-9H,10H2,1-2H3
InChIKeyNPRDQGFVEDOZIH-UHFFFAOYSA-N
XLogP3.21
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate (CID 133433919) is methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate is COC(=O)c1cc(N(C)Cc2cnccn2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate?
The InChIKey is NPRDQGFVEDOZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-22(10-12-9-19-5-6-20-12)16-8-15(17(23)24-2)21-14-4-3-11(18)7-13(14)16/h3-9H,10H2,1-2H3.
What are the key properties of methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate?
methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate has a molecular weight of 387.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[methyl(pyrazin-2-ylmethyl)amino]quinoline-2-carboxylate is sourced from PubChem (CID 133433919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).