2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

C19H16N4O2 — CID 56878584

IUPAC2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
SMILESCc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2
InChIInChI=1S/C19H16N4O2/c1-11-7-17-18(25-6-5-24-17)9-12(11)13-8-16(15-3-2-4-22-15)23-19(21)14(13)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23)
InChIKeyUOBHSDHTEBKRGJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.28
Rot. Bonds2

About 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile (PubChem CID 56878584) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
PubChem CID56878584
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
SMILESCc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2
InChIInChI=1S/C19H16N4O2/c1-11-7-17-18(25-6-5-24-17)9-12(11)13-8-16(15-3-2-4-22-15)23-19(21)14(13)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23)
InChIKeyUOBHSDHTEBKRGJ-UHFFFAOYSA-N
XLogP3.28
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile (CID 56878584) is 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile is Cc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2.
What is the InChIKey of 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
The InChIKey is UOBHSDHTEBKRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-11-7-17-18(25-6-5-24-17)9-12(11)13-8-16(15-3-2-4-22-15)23-19(21)14(13)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23).
What are the key properties of 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 56878584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).