methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate

C15H16BrN3O2S — CID 133470856

IUPACmethyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(NCc2ccc(Br)cc2C)n1
InChIInChI=1S/C15H16BrN3O2S/c1-10-5-12(16)4-3-11(10)6-18-13-7-17-8-14(19-13)22-9-15(20)21-2/h3-5,7-8H,6,9H2,1-2H3,(H,18,19)
InChIKeyGUJNQDLLOBOQGH-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.42
Rot. Bonds6

About methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate

methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate (PubChem CID 133470856) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate
PubChem CID133470856
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Namemethyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(NCc2ccc(Br)cc2C)n1
InChIInChI=1S/C15H16BrN3O2S/c1-10-5-12(16)4-3-11(10)6-18-13-7-17-8-14(19-13)22-9-15(20)21-2/h3-5,7-8H,6,9H2,1-2H3,(H,18,19)
InChIKeyGUJNQDLLOBOQGH-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate (CID 133470856) is methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate is COC(=O)CSc1cncc(NCc2ccc(Br)cc2C)n1.
What is the InChIKey of methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate?
The InChIKey is GUJNQDLLOBOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-10-5-12(16)4-3-11(10)6-18-13-7-17-8-14(19-13)22-9-15(20)21-2/h3-5,7-8H,6,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate?
methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate has a molecular weight of 382.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(4-bromo-2-methylphenyl)methylamino]pyrazin-2-yl]sulfanylacetate is sourced from PubChem (CID 133470856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).