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

C22H30N4O4 — CID 175496786

IUPACbis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate
SMILESCc1nc(C)c(COC(=O)CCCCC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C22H30N4O4/c1-13-15(3)25-19(17(5)23-13)11-29-21(27)9-7-8-10-22(28)30-12-20-18(6)24-14(2)16(4)26-20/h7-12H2,1-6H3
InChIKeyFCWFCKHSVMKESH-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.46
Rot. Bonds9

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

bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate (PubChem CID 175496786) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate
PubChem CID175496786
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate
SMILESCc1nc(C)c(COC(=O)CCCCC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C22H30N4O4/c1-13-15(3)25-19(17(5)23-13)11-29-21(27)9-7-8-10-22(28)30-12-20-18(6)24-14(2)16(4)26-20/h7-12H2,1-6H3
InChIKeyFCWFCKHSVMKESH-UHFFFAOYSA-N
XLogP3.46
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
CID 46896580
(3,5,6-Trimethylpyrazin-2-yl)methyl hexadecanoate
CID 71725119
(3,5,6-Trimethylpyrazin-2-yl)methyl butanoate
CID 141222364
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] pentanedioate
CID 169758929
(3,5,6-Trimethylpyrazin-2-yl)methyl octadecanoate
CID 174535979
(3,5,6-Trimethylpyrazin-2-yl)methyl dodecanoate
CID 174550377
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
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] (Z)-but-2-enedioate
CID 175496784
6-Oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid
CID 175496787
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
CID 175496788
[3,6-Dimethyl-5-(2-methylpropanoyloxymethyl)pyrazin-2-yl]methyl 2-methylpropanoate
CID 102220602

Frequently Asked Questions

What is the IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate?
The IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate (CID 175496786) is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate.
What is the SMILES notation for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate?
The canonical SMILES for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate is Cc1nc(C)c(COC(=O)CCCCC(=O)OCc2nc(C)c(C)nc2C)nc1C.
What is the InChIKey of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate?
The InChIKey is FCWFCKHSVMKESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-13-15(3)25-19(17(5)23-13)11-29-21(27)9-7-8-10-22(28)30-12-20-18(6)24-14(2)16(4)26-20/h7-12H2,1-6H3.
What are the key properties of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate?
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] hexanedioate has a molecular weight of 414.51 g/mol, XLogP of 3.46, 9 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] hexanedioate is sourced from PubChem (CID 175496786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).