4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile

C23H20N4+2 — CID 170393860

IUPAC4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile
SMILESCc1c(-[n+]2cccnc2C)cc(C#N)cc1-[n+]1c(C)ccc2ccccc21
InChIInChI=1S/C23H20N4/c1-16-9-10-20-7-4-5-8-21(20)27(16)23-14-19(15-24)13-22(17(23)2)26-12-6-11-25-18(26)3/h4-14H,1-3H3/q+2
InChIKeyILDFXXVTBBSBQF-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.59
Rot. Bonds2

About 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile

4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile (PubChem CID 170393860) has the molecular formula C23H20N4+2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile
PubChem CID170393860
Molecular FormulaC23H20N4+2
Molecular Weight352.44 g/mol
Exact Mass352.17
IUPAC Name4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile
SMILESCc1c(-[n+]2cccnc2C)cc(C#N)cc1-[n+]1c(C)ccc2ccccc21
InChIInChI=1S/C23H20N4/c1-16-9-10-20-7-4-5-8-21(20)27(16)23-14-19(15-24)13-22(17(23)2)26-12-6-11-25-18(26)3/h4-14H,1-3H3/q+2
InChIKeyILDFXXVTBBSBQF-UHFFFAOYSA-N
XLogP3.59
TPSA44.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile (CID 170393860) is 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile is Cc1c(-[n+]2cccnc2C)cc(C#N)cc1-[n+]1c(C)ccc2ccccc21.
What is the InChIKey of 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile?
The InChIKey is ILDFXXVTBBSBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4/c1-16-9-10-20-7-4-5-8-21(20)27(16)23-14-19(15-24)13-22(17(23)2)26-12-6-11-25-18(26)3/h4-14H,1-3H3/q+2.
What are the key properties of 4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile?
4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile has a molecular weight of 352.44 g/mol, XLogP of 3.59, 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-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile is sourced from PubChem (CID 170393860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).