[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide

C20H21N7O2 — CID 163447212

IUPAC[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide
SMILES[H]/N=C/C(=C=[N-])/C(=N/c1c(C)c(C#N)c(O)n(CCCC)c1=O)[NH2+]c1ccccn1
InChIInChI=1S/C20H20N7O2/c1-3-4-9-27-19(28)15(12-23)13(2)17(20(27)29)26-18(14(10-21)11-22)25-16-7-5-6-8-24-16/h5-8,10,21,28H,3-4,9H2,1-2H3,(H,24,25,26)/q-1/p+1/b21-10+
InChIKeyGCOUTPDRJJEZHU-UFFVCSGVSA-O
MW391.44 g/mol
LogP1.67
Rot. Bonds7

About [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide

[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide (PubChem CID 163447212) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide.

Molecular Properties

Compound Name[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide
PubChem CID163447212
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide
SMILES[H]/N=C/C(=C=[N-])/C(=N/c1c(C)c(C#N)c(O)n(CCCC)c1=O)[NH2+]c1ccccn1
InChIInChI=1S/C20H20N7O2/c1-3-4-9-27-19(28)15(12-23)13(2)17(20(27)29)26-18(14(10-21)11-22)25-16-7-5-6-8-24-16/h5-8,10,21,28H,3-4,9H2,1-2H3,(H,24,25,26)/q-1/p+1/b21-10+
InChIKeyGCOUTPDRJJEZHU-UFFVCSGVSA-O
XLogP1.67
TPSA154.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
5-[(2,4-dichlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835150
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;copper;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135983877
5-[(3-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-propylpyridine-3-carbonitrile
CID 135835967

Frequently Asked Questions

What is the IUPAC name of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?
The IUPAC name of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide (CID 163447212) is [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide.
What is the SMILES notation for [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?
The canonical SMILES for [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide is [H]/N=C/C(=C=[N-])/C(=N/c1c(C)c(C#N)c(O)n(CCCC)c1=O)[NH2+]c1ccccn1.
What is the InChIKey of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?
The InChIKey is GCOUTPDRJJEZHU-UFFVCSGVSA-O. The full InChI is InChI=1S/C20H20N7O2/c1-3-4-9-27-19(28)15(12-23)13(2)17(20(27)29)26-18(14(10-21)11-22)25-16-7-5-6-8-24-16/h5-8,10,21,28H,3-4,9H2,1-2H3,(H,24,25,26)/q-1/p+1/b21-10+.
What are the key properties of [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide?
[3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide has a molecular weight of 391.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-butyl-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)imino]-2-methanimidoyl-3-(pyridin-2-ylazaniumyl)prop-1-enylidene]azanide is sourced from PubChem (CID 163447212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).