bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate

C17H22N4O3 — CID 175359783

IUPACbis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate
SMILESCc1nc(C)c(COC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C17H22N4O3/c1-9-11(3)20-15(13(5)18-9)7-23-17(22)24-8-16-14(6)19-10(2)12(4)21-16/h7-8H2,1-6H3
InChIKeyDUCJNANIKKBJBQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.97
Rot. Bonds4

About bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate

bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate (PubChem CID 175359783) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate.

Molecular Properties

Compound Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate
PubChem CID175359783
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate
SMILESCc1nc(C)c(COC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C17H22N4O3/c1-9-11(3)20-15(13(5)18-9)7-23-17(22)24-8-16-14(6)19-10(2)12(4)21-16/h7-8H2,1-6H3
InChIKeyDUCJNANIKKBJBQ-UHFFFAOYSA-N
XLogP2.97
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate?
The IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate (CID 175359783) is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate.
What is the SMILES notation for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate?
The canonical SMILES for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate is Cc1nc(C)c(COC(=O)OCc2nc(C)c(C)nc2C)nc1C.
What is the InChIKey of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate?
The InChIKey is DUCJNANIKKBJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-9-11(3)20-15(13(5)18-9)7-23-17(22)24-8-16-14(6)19-10(2)12(4)21-16/h7-8H2,1-6H3.
What are the key properties of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate?
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate has a molecular weight of 330.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate is sourced from PubChem (CID 175359783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).