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

C20H26N4O4 — CID 46896580

IUPACbis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
SMILESCc1nc(C)c(COC(=O)CCC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C20H26N4O4/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/h7-10H2,1-6H3
InChIKeyPYZISJPFDZZSSN-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.68
Rot. Bonds7

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

bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate (PubChem CID 46896580) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate.

Molecular Properties

Compound Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
PubChem CID46896580
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
SMILESCc1nc(C)c(COC(=O)CCC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C20H26N4O4/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/h7-10H2,1-6H3
InChIKeyPYZISJPFDZZSSN-UHFFFAOYSA-N
XLogP2.68
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Methylacetate-3,5,6-trimethylpyrazine
CID 85138582
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467094
(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate
CID 71467095
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
CID 46896575
[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
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-methylpropanoate
CID 141222358
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate
CID 141222359
(3,5,6-Trimethylpyrazin-2-yl)methyl butanoate
CID 141222364
4-Oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid
CID 141229873
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate
CID 141229876

Frequently Asked Questions

What is the IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate?
The IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate (CID 46896580) is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate.
What is the SMILES notation for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate?
The canonical SMILES for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate is Cc1nc(C)c(COC(=O)CCC(=O)OCc2nc(C)c(C)nc2C)nc1C.
What is the InChIKey of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate?
The InChIKey is PYZISJPFDZZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/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/h7-10H2,1-6H3.
What are the key properties of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate?
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate has a molecular weight of 386.45 g/mol, XLogP of 2.68, 7 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] butanedioate is sourced from PubChem (CID 46896580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).