2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone

C20H17N3O3 — CID 149230585

IUPAC2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
SMILESCc1ccncc1C(=O)Cc1cnc(-c2cc3c(cc2C)OCO3)cn1
InChIInChI=1S/C20H17N3O3/c1-12-3-4-21-9-16(12)18(24)6-14-8-23-17(10-22-14)15-7-20-19(5-13(15)2)25-11-26-20/h3-5,7-10H,6,11H2,1-2H3
InChIKeyXKFLXCURHVBAJL-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.31
Rot. Bonds4

About 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone

2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone (PubChem CID 149230585) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
PubChem CID149230585
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
SMILESCc1ccncc1C(=O)Cc1cnc(-c2cc3c(cc2C)OCO3)cn1
InChIInChI=1S/C20H17N3O3/c1-12-3-4-21-9-16(12)18(24)6-14-8-23-17(10-22-14)15-7-20-19(5-13(15)2)25-11-26-20/h3-5,7-10H,6,11H2,1-2H3
InChIKeyXKFLXCURHVBAJL-UHFFFAOYSA-N
XLogP3.31
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone (CID 149230585) is 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone is Cc1ccncc1C(=O)Cc1cnc(-c2cc3c(cc2C)OCO3)cn1.
What is the InChIKey of 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
The InChIKey is XKFLXCURHVBAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-3-4-21-9-16(12)18(24)6-14-8-23-17(10-22-14)15-7-20-19(5-13(15)2)25-11-26-20/h3-5,7-10H,6,11H2,1-2H3.
What are the key properties of 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone?
2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone has a molecular weight of 347.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 149230585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).