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

C20H24N4O4 — CID 175496784

IUPACbis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-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-FPLPWBNLSA-N
MW384.44 g/mol
LogP2.46
Rot. Bonds6

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

bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate (PubChem CID 175496784) 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] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate
PubChem CID175496784
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-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-FPLPWBNLSA-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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Related Compounds

Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
CID 46896580
[5-(Acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
CID 53346217
(3,5,6-Trimethylpyrazin-2-yl)methyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 53914711
2,3,5-Trimethyl-6-[(3,5,6-trimethylpyrazin-2-yl)methoxymethyl]pyrazine
CID 56599739
Ethane;(3,5,6-trimethylpyrazin-2-yl)methyl acetate
CID 145330912
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] pentanedioate
CID 169758929
(Z)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid
CID 170089417
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] carbonate
CID 175359783
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (E)-but-2-enedioate
CID 175496782
(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid
CID 175496783
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate
CID 175496786
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
CID 175496788

Frequently Asked Questions

What is the IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate?
The IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate (CID 175496784) is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-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] (Z)-but-2-enedioate?
The InChIKey is ALCOJLSABIKQCB-FPLPWBNLSA-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] (Z)-but-2-enedioate?
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-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] (Z)-but-2-enedioate is sourced from PubChem (CID 175496784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).