5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine

C11H16BrClN2S — CID 66292946

IUPAC5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine
SMILESCCCSCc1nc(Cl)c(Br)c(CCC)n1
InChIInChI=1S/C11H16BrClN2S/c1-3-5-8-10(12)11(13)15-9(14-8)7-16-6-4-2/h3-7H2,1-2H3
InChIKeyJQAIQZVQLUWCGV-UHFFFAOYSA-N
MW323.69 g/mol
LogP4.49
Rot. Bonds6

About 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine

5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine (PubChem CID 66292946) has the molecular formula C11H16BrClN2S and a molecular weight of 323.69 g/mol. Its IUPAC name is 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine
PubChem CID66292946
Molecular FormulaC11H16BrClN2S
Molecular Weight323.69 g/mol
Exact Mass321.99
IUPAC Name5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine
SMILESCCCSCc1nc(Cl)c(Br)c(CCC)n1
InChIInChI=1S/C11H16BrClN2S/c1-3-5-8-10(12)11(13)15-9(14-8)7-16-6-4-2/h3-7H2,1-2H3
InChIKeyJQAIQZVQLUWCGV-UHFFFAOYSA-N
XLogP4.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine (CID 66292946) is 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine is CCCSCc1nc(Cl)c(Br)c(CCC)n1.
What is the InChIKey of 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine?
The InChIKey is JQAIQZVQLUWCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2S/c1-3-5-8-10(12)11(13)15-9(14-8)7-16-6-4-2/h3-7H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine?
5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine has a molecular weight of 323.69 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 66292946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).