4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile

C21H24N4 — CID 156726151

IUPAC4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile
SMILESC=C(N)C(=C(C)C)C(c1ccc(C#N)cc1C)c1cc(N)cnc1C
InChIInChI=1S/C21H24N4/c1-12(2)20(14(4)23)21(19-9-17(24)11-25-15(19)5)18-7-6-16(10-22)8-13(18)3/h6-9,11,21H,4,23-24H2,1-3,5H3
InChIKeyZOIGIMXGSSZJTQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile

4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile (PubChem CID 156726151) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile
PubChem CID156726151
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile
SMILESC=C(N)C(=C(C)C)C(c1ccc(C#N)cc1C)c1cc(N)cnc1C
InChIInChI=1S/C21H24N4/c1-12(2)20(14(4)23)21(19-9-17(24)11-25-15(19)5)18-7-6-16(10-22)8-13(18)3/h6-9,11,21H,4,23-24H2,1-3,5H3
InChIKeyZOIGIMXGSSZJTQ-UHFFFAOYSA-N
XLogP4.09
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile (CID 156726151) is 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile is C=C(N)C(=C(C)C)C(c1ccc(C#N)cc1C)c1cc(N)cnc1C.
What is the InChIKey of 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile?
The InChIKey is ZOIGIMXGSSZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-12(2)20(14(4)23)21(19-9-17(24)11-25-15(19)5)18-7-6-16(10-22)8-13(18)3/h6-9,11,21H,4,23-24H2,1-3,5H3.
What are the key properties of 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile?
4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile has a molecular weight of 332.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethenyl)-1-(5-amino-2-methyl-3-pyridinyl)-3-methylbut-2-enyl]-3-methylbenzonitrile is sourced from PubChem (CID 156726151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).