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

C19H24N4O4 — CID 175496788

IUPACbis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
SMILESCc1nc(C)c(COC(=O)CC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C19H24N4O4/c1-10-12(3)22-16(14(5)20-10)8-26-18(24)7-19(25)27-9-17-15(6)21-11(2)13(4)23-17/h7-9H2,1-6H3
InChIKeyWCMRSPQOXHZQGZ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.29
Rot. Bonds6

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

bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate (PubChem CID 175496788) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate.

Molecular Properties

Compound Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
PubChem CID175496788
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Namebis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
SMILESCc1nc(C)c(COC(=O)CC(=O)OCc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C19H24N4O4/c1-10-12(3)22-16(14(5)20-10)8-26-18(24)7-19(25)27-9-17-15(6)21-11(2)13(4)23-17/h7-9H2,1-6H3
InChIKeyWCMRSPQOXHZQGZ-UHFFFAOYSA-N
XLogP2.29
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
The IUPAC name of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate (CID 175496788) is bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate.
What is the SMILES notation for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
The canonical SMILES for bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate is Cc1nc(C)c(COC(=O)CC(=O)OCc2nc(C)c(C)nc2C)nc1C.
What is the InChIKey of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
The InChIKey is WCMRSPQOXHZQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-10-12(3)22-16(14(5)20-10)8-26-18(24)7-19(25)27-9-17-15(6)21-11(2)13(4)23-17/h7-9H2,1-6H3.
What are the key properties of bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
bis[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate has a molecular weight of 372.43 g/mol, XLogP of 2.29, 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] propanedioate is sourced from PubChem (CID 175496788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).