4-chloro-2-ethyl-6-pentylsulfanylpyrimidine

C11H17ClN2S — CID 107751102

IUPAC4-chloro-2-ethyl-6-pentylsulfanylpyrimidine
SMILESCCCCCSc1cc(Cl)nc(CC)n1
InChIInChI=1S/C11H17ClN2S/c1-3-5-6-7-15-11-8-9(12)13-10(4-2)14-11/h8H,3-7H2,1-2H3
InChIKeyDUJGCBRXFDEUCL-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.97
Rot. Bonds6

About 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine

4-chloro-2-ethyl-6-pentylsulfanylpyrimidine (PubChem CID 107751102) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethyl-6-pentylsulfanylpyrimidine
PubChem CID107751102
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name4-chloro-2-ethyl-6-pentylsulfanylpyrimidine
SMILESCCCCCSc1cc(Cl)nc(CC)n1
InChIInChI=1S/C11H17ClN2S/c1-3-5-6-7-15-11-8-9(12)13-10(4-2)14-11/h8H,3-7H2,1-2H3
InChIKeyDUJGCBRXFDEUCL-UHFFFAOYSA-N
XLogP3.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.97
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-chloro-2-ethyl-6-pentylsulfanylpyrimidine?
The IUPAC name of 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine (CID 107751102) is 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine is CCCCCSc1cc(Cl)nc(CC)n1.
What is the InChIKey of 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine?
The InChIKey is DUJGCBRXFDEUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-3-5-6-7-15-11-8-9(12)13-10(4-2)14-11/h8H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine?
4-chloro-2-ethyl-6-pentylsulfanylpyrimidine has a molecular weight of 244.79 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-6-pentylsulfanylpyrimidine is sourced from PubChem (CID 107751102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).