bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate

C20H24N4O4 — CID 175496782

IUPACbis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate
SMILESCc1nc(C)c(COC(=O)/C=C/C(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C20H24N4O4/c1-11-13(3)23-17(15(5)21-11)9-27-19(25)7-8-20(26)28-10-18-16(6)22-12(2)14(4)24-18/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyALCOJLSABIKQCB-BQYQJAHWSA-N
MW384.44 g/mol
LogP2.46
Rot. Bonds6

About bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate

bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate (PubChem CID 175496782) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate
PubChem CID175496782
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate
SMILESCc1nc(C)c(COC(=O)/C=C/C(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C20H24N4O4/c1-11-13(3)23-17(15(5)21-11)9-27-19(25)7-8-20(26)28-10-18-16(6)22-12(2)14(4)24-18/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyALCOJLSABIKQCB-BQYQJAHWSA-N
XLogP2.46
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate (CID 175496782) is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate is Cc1nc(C)c(COC(=O)/C=C/C(=O)OCc2nc(C)c(C)nc2C)nc1C.
What is the InChIKey of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate?
The InChIKey is ALCOJLSABIKQCB-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-11-13(3)23-17(15(5)21-11)9-27-19(25)7-8-20(26)28-10-18-16(6)22-12(2)14(4)24-18/h7-8H,9-10H2,1-6H3/b8-7+.
What are the key properties of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate?
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate has a molecular weight of 384.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 175496782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).