(5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate

C16H16N2O4 — CID 2534667

IUPAC(5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(C)cn1
InChIInChI=1S/C16H16N2O4/c1-10-7-18-14(8-17-10)16(20)22-9-13-6-12(11(2)19)4-5-15(13)21-3/h4-8H,9H2,1-3H3
InChIKeyXVDKJHZRUCTCPE-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.35
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 2534667) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID2534667
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cnc(C)cn1
InChIInChI=1S/C16H16N2O4/c1-10-7-18-14(8-17-10)16(20)22-9-13-6-12(11(2)19)4-5-15(13)21-3/h4-8H,9H2,1-3H3
InChIKeyXVDKJHZRUCTCPE-UHFFFAOYSA-N
XLogP2.35
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate (CID 2534667) is (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1cnc(C)cn1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is XVDKJHZRUCTCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-7-18-14(8-17-10)16(20)22-9-13-6-12(11(2)19)4-5-15(13)21-3/h4-8H,9H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2534667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).