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

C15H20BrN3S — CID 13223186

IUPAC4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide
SMILESCc1cc(C)nc(SCCCC[n+]2ccccc2)n1.[Br-]
InChIInChI=1S/C15H20N3S.BrH/c1-13-12-14(2)17-15(16-13)19-11-7-6-10-18-8-4-3-5-9-18;/h3-5,8-9,12H,6-7,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyXIQPXVKQSDQCHL-UHFFFAOYSA-M
MW354.32 g/mol
LogP-0.04
Rot. Bonds6

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

4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide (PubChem CID 13223186) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide.

Molecular Properties

Compound Name4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide
PubChem CID13223186
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide
SMILESCc1cc(C)nc(SCCCC[n+]2ccccc2)n1.[Br-]
InChIInChI=1S/C15H20N3S.BrH/c1-13-12-14(2)17-15(16-13)19-11-7-6-10-18-8-4-3-5-9-18;/h3-5,8-9,12H,6-7,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyXIQPXVKQSDQCHL-UHFFFAOYSA-M
XLogP-0.04
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide?
The IUPAC name of 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide (CID 13223186) is 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide.
What is the SMILES notation for 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide?
The canonical SMILES for 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide is Cc1cc(C)nc(SCCCC[n+]2ccccc2)n1.[Br-].
What is the InChIKey of 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide?
The InChIKey is XIQPXVKQSDQCHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N3S.BrH/c1-13-12-14(2)17-15(16-13)19-11-7-6-10-18-8-4-3-5-9-18;/h3-5,8-9,12H,6-7,10-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide?
4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide has a molecular weight of 354.32 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(4-pyridin-1-ium-1-ylbutylsulfanyl)pyrimidine bromide is sourced from PubChem (CID 13223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).