N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine

C17H12N4O2S — CID 4525758

IUPACN-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine
SMILESc1cnc2nc(-c3ccsc3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIInChI=1S/C17H12N4O2S/c1-5-18-17-20-15(11-4-7-24-9-11)16(21(17)6-1)19-12-2-3-13-14(8-12)23-10-22-13/h1-9,19H,10H2
InChIKeyZZIJEEXPIRKIMJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.93
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine

N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine (PubChem CID 4525758) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine
PubChem CID4525758
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine
SMILESc1cnc2nc(-c3ccsc3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIInChI=1S/C17H12N4O2S/c1-5-18-17-20-15(11-4-7-24-9-11)16(21(17)6-1)19-12-2-3-13-14(8-12)23-10-22-13/h1-9,19H,10H2
InChIKeyZZIJEEXPIRKIMJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine (CID 4525758) is N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine is c1cnc2nc(-c3ccsc3)c(Nc3ccc4c(c3)OCO4)n2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine?
The InChIKey is ZZIJEEXPIRKIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-5-18-17-20-15(11-4-7-24-9-11)16(21(17)6-1)19-12-2-3-13-14(8-12)23-10-22-13/h1-9,19H,10H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine?
N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine has a molecular weight of 336.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylimidazo[1,2-a]pyrimidin-3-amine is sourced from PubChem (CID 4525758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).