4-butylsulfanyl-6-chloro-5-methylpyrimidine

C9H13ClN2S — CID 63732709

IUPAC4-butylsulfanyl-6-chloro-5-methylpyrimidine
SMILESCCCCSc1ncnc(Cl)c1C
InChIInChI=1S/C9H13ClN2S/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h6H,3-5H2,1-2H3
InChIKeyMDJHIZYHCINESV-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.33
Rot. Bonds4

About 4-butylsulfanyl-6-chloro-5-methylpyrimidine

4-butylsulfanyl-6-chloro-5-methylpyrimidine (PubChem CID 63732709) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 4-butylsulfanyl-6-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-6-chloro-5-methylpyrimidine
PubChem CID63732709
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name4-butylsulfanyl-6-chloro-5-methylpyrimidine
SMILESCCCCSc1ncnc(Cl)c1C
InChIInChI=1S/C9H13ClN2S/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h6H,3-5H2,1-2H3
InChIKeyMDJHIZYHCINESV-UHFFFAOYSA-N
XLogP3.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.33
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 4-butylsulfanyl-6-chloro-5-methylpyrimidine?
The IUPAC name of 4-butylsulfanyl-6-chloro-5-methylpyrimidine (CID 63732709) is 4-butylsulfanyl-6-chloro-5-methylpyrimidine.
What is the SMILES notation for 4-butylsulfanyl-6-chloro-5-methylpyrimidine?
The canonical SMILES for 4-butylsulfanyl-6-chloro-5-methylpyrimidine is CCCCSc1ncnc(Cl)c1C.
What is the InChIKey of 4-butylsulfanyl-6-chloro-5-methylpyrimidine?
The InChIKey is MDJHIZYHCINESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-3-4-5-13-9-7(2)8(10)11-6-12-9/h6H,3-5H2,1-2H3.
What are the key properties of 4-butylsulfanyl-6-chloro-5-methylpyrimidine?
4-butylsulfanyl-6-chloro-5-methylpyrimidine has a molecular weight of 216.74 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-chloro-5-methylpyrimidine is sourced from PubChem (CID 63732709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).