2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C19H14N6O2S — CID 23540299

IUPAC2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14N6O2S/c20-8-12-17(11-1-2-14-15(7-11)27-6-5-26-14)13(9-21)19(25-18(12)22)28-10-16-23-3-4-24-16/h1-4,7H,5-6,10H2,(H2,22,25)(H,23,24)
InChIKeyPXEOYCDOGXUYDX-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.86
Rot. Bonds4

About 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 23540299) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID23540299
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14N6O2S/c20-8-12-17(11-1-2-14-15(7-11)27-6-5-26-14)13(9-21)19(25-18(12)22)28-10-16-23-3-4-24-16/h1-4,7H,5-6,10H2,(H2,22,25)(H,23,24)
InChIKeyPXEOYCDOGXUYDX-UHFFFAOYSA-N
XLogP2.86
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-6-(1H-imidazol-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11164346
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile
CID 142173138
2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 23540297
2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-2-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-2-ylmethanamine
CID 161429668
methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate
CID 24796796
2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540306
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-3-ylmethanamine
CID 161330100
2-(1H-imidazol-2-ylmethylsulfanyl)-6-(2-methoxyethylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 10185568
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 23540299) is 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is PXEOYCDOGXUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c20-8-12-17(11-1-2-14-15(7-11)27-6-5-26-14)13(9-21)19(25-18(12)22)28-10-16-23-3-4-24-16/h1-4,7H,5-6,10H2,(H2,22,25)(H,23,24).
What are the key properties of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 390.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 23540299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).