3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline

C19H14N4O2 — CID 155550651

IUPAC3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
SMILESNc1cccc(-c2cn3c(-c4ccc5c(c4)OCO5)cnc3cn2)c1
InChIInChI=1S/C19H14N4O2/c20-14-3-1-2-12(6-14)15-10-23-16(8-22-19(23)9-21-15)13-4-5-17-18(7-13)25-11-24-17/h1-10H,11,20H2
InChIKeyWXJQLUXOZCDXBL-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.37
Rot. Bonds2

About 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline

3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline (PubChem CID 155550651) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
PubChem CID155550651
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
SMILESNc1cccc(-c2cn3c(-c4ccc5c(c4)OCO5)cnc3cn2)c1
InChIInChI=1S/C19H14N4O2/c20-14-3-1-2-12(6-14)15-10-23-16(8-22-19(23)9-21-15)13-4-5-17-18(7-13)25-11-24-17/h1-10H,11,20H2
InChIKeyWXJQLUXOZCDXBL-UHFFFAOYSA-N
XLogP3.37
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline (CID 155550651) is 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline is Nc1cccc(-c2cn3c(-c4ccc5c(c4)OCO5)cnc3cn2)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?
The InChIKey is WXJQLUXOZCDXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c20-14-3-1-2-12(6-14)15-10-23-16(8-22-19(23)9-21-15)13-4-5-17-18(7-13)25-11-24-17/h1-10H,11,20H2.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline has a molecular weight of 330.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazin-6-yl]aniline is sourced from PubChem (CID 155550651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).