2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile

C19H18N4O4S — CID 23540306

About 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 23540306) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile
• PubChem CID: 23540306
• Molecular Formula: C19H18N4O4S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.10
• IUPAC Name: 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile
• SMILES: COCCSc1nc(N)c(C#N)c(-c2ccc3c(c2)OC(CO)CO3)c1C#N
• InChI: InChI=1S/C19H18N4O4S/c1-25-4-5-28-19-14(8-21)17(13(7-20)18(22)23-19)11-2-3-15-16(6-11)27-12(9-24)10-26-15/h2-3,6,12,24H,4-5,9-10H2,1H3,(H2,22,23)
• InChIKey: GMGMTFSCVCBZHD-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 23540306) is 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile is COCCSc1nc(N)c(C#N)c(-c2ccc3c(c2)OC(CO)CO3)c1C#N.

What is the InChIKey of 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile?

The InChIKey is GMGMTFSCVCBZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-25-4-5-28-19-14(8-21)17(13(7-20)18(22)23-19)11-2-3-15-16(6-11)27-12(9-24)10-26-15/h2-3,6,12,24H,4-5,9-10H2,1H3,(H2,22,23).

What are the key properties of 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile?

2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 398.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 23540306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).