5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride

C13H17ClN4 — CID 24892504

IUPAC5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride
SMILESCc1ncc(C[n+]2ccc(C)c(C)c2)c(N)n1.[Cl-]
InChIInChI=1S/C13H17N4.ClH/c1-9-4-5-17(7-10(9)2)8-12-6-15-11(3)16-13(12)14;/h4-7H,8H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1
InChIKeyXZXHBPQTCTVOAY-UHFFFAOYSA-M
MW264.76 g/mol
LogP-1.68
Rot. Bonds2

About 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride

5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride (PubChem CID 24892504) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride.

Molecular Properties

Compound Name5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride
PubChem CID24892504
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride
SMILESCc1ncc(C[n+]2ccc(C)c(C)c2)c(N)n1.[Cl-]
InChIInChI=1S/C13H17N4.ClH/c1-9-4-5-17(7-10(9)2)8-12-6-15-11(3)16-13(12)14;/h4-7H,8H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1
InChIKeyXZXHBPQTCTVOAY-UHFFFAOYSA-M
XLogP-1.68
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride 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 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride?
The IUPAC name of 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride (CID 24892504) is 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride.
What is the SMILES notation for 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride?
The canonical SMILES for 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride is Cc1ncc(C[n+]2ccc(C)c(C)c2)c(N)n1.[Cl-].
What is the InChIKey of 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride?
The InChIKey is XZXHBPQTCTVOAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N4.ClH/c1-9-4-5-17(7-10(9)2)8-12-6-15-11(3)16-13(12)14;/h4-7H,8H2,1-3H3,(H2,14,15,16);1H/q+1;/p-1.
What are the key properties of 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride?
5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride has a molecular weight of 264.76 g/mol, XLogP of -1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylpyridin-1-ium-1-yl)methyl]-2-methylpyrimidin-4-amine chloride is sourced from PubChem (CID 24892504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).