4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide

C16H22BrN3S — CID 13223188

IUPAC4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide
SMILESCc1cc(C)nc(SCCCCC[n+]2ccccc2)n1.[Br-]
InChIInChI=1S/C16H22N3S.BrH/c1-14-13-15(2)18-16(17-14)20-12-8-4-7-11-19-9-5-3-6-10-19;/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyHMGRWJXTQMZFEO-UHFFFAOYSA-M
MW368.34 g/mol
LogP0.35
Rot. Bonds7

About 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide

4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide (PubChem CID 13223188) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide.

Molecular Properties

Compound Name4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide
PubChem CID13223188
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide
SMILESCc1cc(C)nc(SCCCCC[n+]2ccccc2)n1.[Br-]
InChIInChI=1S/C16H22N3S.BrH/c1-14-13-15(2)18-16(17-14)20-12-8-4-7-11-19-9-5-3-6-10-19;/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyHMGRWJXTQMZFEO-UHFFFAOYSA-M
XLogP0.35
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide 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 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide?
The IUPAC name of 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide (CID 13223188) is 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide.
What is the SMILES notation for 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide?
The canonical SMILES for 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide is Cc1cc(C)nc(SCCCCC[n+]2ccccc2)n1.[Br-].
What is the InChIKey of 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide?
The InChIKey is HMGRWJXTQMZFEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N3S.BrH/c1-14-13-15(2)18-16(17-14)20-12-8-4-7-11-19-9-5-3-6-10-19;/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide?
4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide has a molecular weight of 368.34 g/mol, XLogP of 0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(5-pyridin-1-ium-1-ylpentylsulfanyl)pyrimidine bromide is sourced from PubChem (CID 13223188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).