(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate

C13H20N2O2 — CID 71467095

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C13H20N2O2/c1-6-8(2)13(16)17-7-12-11(5)14-9(3)10(4)15-12/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyLDMNOWUFVWOZDR-QMMMGPOBSA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds4

About (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate

(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate (PubChem CID 71467095) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate
PubChem CID71467095
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C13H20N2O2/c1-6-8(2)13(16)17-7-12-11(5)14-9(3)10(4)15-12/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyLDMNOWUFVWOZDR-QMMMGPOBSA-N
XLogP2.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate (CID 71467095) is (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OCc1nc(C)c(C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate?
The InChIKey is LDMNOWUFVWOZDR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-6-8(2)13(16)17-7-12-11(5)14-9(3)10(4)15-12/h8H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate is sourced from PubChem (CID 71467095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).