2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile

C18H14N6O2 — CID 3147806

IUPAC2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(C=C(C#N)c2nc(N)c(C#N)c(N)c2C#N)cc1OC
InChIInChI=1S/C18H14N6O2/c1-25-14-4-3-10(6-15(14)26-2)5-11(7-19)17-12(8-20)16(22)13(9-21)18(23)24-17/h3-6H,1-2H3,(H4,22,23,24)
InChIKeyXWGCOLPTOQNKCH-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.07
Rot. Bonds4

About 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile

2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile (PubChem CID 3147806) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile
PubChem CID3147806
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(C=C(C#N)c2nc(N)c(C#N)c(N)c2C#N)cc1OC
InChIInChI=1S/C18H14N6O2/c1-25-14-4-3-10(6-15(14)26-2)5-11(7-19)17-12(8-20)16(22)13(9-21)18(23)24-17/h3-6H,1-2H3,(H4,22,23,24)
InChIKeyXWGCOLPTOQNKCH-UHFFFAOYSA-N
XLogP2.07
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856527
5-amino-3-[(Z)-1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287378
2,4-diamino-6-[1-cyano-2-[4-[methyl(3-methylbutyl)amino]phenyl]ethenyl]pyridine-3,5-dicarbonitrile
CID 71948590
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 47073004
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 73449617
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
2-(2-benzofuran-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228335
(Z)-2-(2-benzofuran-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228333

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile (CID 3147806) is 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile is COc1ccc(C=C(C#N)c2nc(N)c(C#N)c(N)c2C#N)cc1OC.
What is the InChIKey of 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is XWGCOLPTOQNKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c1-25-14-4-3-10(6-15(14)26-2)5-11(7-19)17-12(8-20)16(22)13(9-21)18(23)24-17/h3-6H,1-2H3,(H4,22,23,24).
What are the key properties of 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile?
2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 346.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-cyano-2-(3,4-dimethoxyphenyl)ethenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3147806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).