2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

C18H13N3O3 — CID 655029

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1
InChIInChI=1S/C18H13N3O3/c1-10-2-4-15(24-10)14-7-12(13(8-19)18(20)21-14)11-3-5-16-17(6-11)23-9-22-16/h2-7H,9H2,1H3,(H2,20,21)
InChIKeyQNZDZCNELRLTIN-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.50
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile (PubChem CID 655029) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
PubChem CID655029
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1
InChIInChI=1S/C18H13N3O3/c1-10-2-4-15(24-10)14-7-12(13(8-19)18(20)21-14)11-3-5-16-17(6-11)23-9-22-16/h2-7H,9H2,1H3,(H2,20,21)
InChIKeyQNZDZCNELRLTIN-UHFFFAOYSA-N
XLogP3.50
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile (CID 655029) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile?
The InChIKey is QNZDZCNELRLTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-10-2-4-15(24-10)14-7-12(13(8-19)18(20)21-14)11-3-5-16-17(6-11)23-9-22-16/h2-7H,9H2,1H3,(H2,20,21).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile has a molecular weight of 319.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 655029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).