(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate

C18H20N2O3 — CID 35809575

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2cnc(C)cn2)c1C
InChIInChI=1S/C18H20N2O3/c1-10-6-11(2)17(14(5)21)13(4)15(10)9-23-18(22)16-8-19-12(3)7-20-16/h6-8H,9H2,1-5H3
InChIKeyNMGIOPDEXYPXQI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.27
Rot. Bonds4

About (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate

(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 35809575) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID35809575
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2cnc(C)cn2)c1C
InChIInChI=1S/C18H20N2O3/c1-10-6-11(2)17(14(5)21)13(4)15(10)9-23-18(22)16-8-19-12(3)7-20-16/h6-8H,9H2,1-5H3
InChIKeyNMGIOPDEXYPXQI-UHFFFAOYSA-N
XLogP3.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate (CID 35809575) is (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate is CC(=O)c1c(C)cc(C)c(COC(=O)c2cnc(C)cn2)c1C.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is NMGIOPDEXYPXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10-6-11(2)17(14(5)21)13(4)15(10)9-23-18(22)16-8-19-12(3)7-20-16/h6-8H,9H2,1-5H3.
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 35809575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).