4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile

C18H16N4+2 — CID 170393654

IUPAC4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile
SMILESCc1c(-[n+]2cccnc2)cc(C#N)cc1-[n+]1ccccc1C
InChIInChI=1S/C18H16N4/c1-14-6-3-4-9-22(14)18-11-16(12-19)10-17(15(18)2)21-8-5-7-20-13-21/h3-11,13H,1-2H3/q+2
InChIKeyLLXJCEOVDLCPFV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.12
Rot. Bonds2

About 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile

4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile (PubChem CID 170393654) has the molecular formula C18H16N4+2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile
PubChem CID170393654
Molecular FormulaC18H16N4+2
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile
SMILESCc1c(-[n+]2cccnc2)cc(C#N)cc1-[n+]1ccccc1C
InChIInChI=1S/C18H16N4/c1-14-6-3-4-9-22(14)18-11-16(12-19)10-17(15(18)2)21-8-5-7-20-13-21/h3-11,13H,1-2H3/q+2
InChIKeyLLXJCEOVDLCPFV-UHFFFAOYSA-N
XLogP2.12
TPSA44.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
CID 170396727
4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile
CID 170393860
4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile
CID 153253492
4-(2-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride
CID 54772057
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
pyrimidin-1-ium-1-carbonitrile
CID 66934557
4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
CID 102098796
(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
CID 157103761
4-methyl-3-(2-methylquinolin-1-ium-1-yl)-5-(3-methylquinolin-2-yl)benzonitrile
CID 170393612
2-methyl-1-oxidopyridin-1-ium;pyridine
CID 160954375
2-methyl-6-(pyridin-3-ylamino)pyridine-4-carbonitrile
CID 114765647
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile?
The IUPAC name of 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile (CID 170393654) is 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile.
What is the SMILES notation for 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile?
The canonical SMILES for 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile is Cc1c(-[n+]2cccnc2)cc(C#N)cc1-[n+]1ccccc1C.
What is the InChIKey of 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile?
The InChIKey is LLXJCEOVDLCPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-14-6-3-4-9-22(14)18-11-16(12-19)10-17(15(18)2)21-8-5-7-20-13-21/h3-11,13H,1-2H3/q+2.
What are the key properties of 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile?
4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-pyrimidin-1-ium-1-ylbenzonitrile is sourced from PubChem (CID 170393654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).